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[ CAS No. 17626-75-4 ] {[proInfo.proName]}

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Chemical Structure| 17626-75-4
Chemical Structure| 17626-75-4
Structure of 17626-75-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 17626-75-4 ]

CAS No. :17626-75-4 MDL No. :MFCD00053154
Formula : C6H9NS Boiling Point : -
Linear Structure Formula :- InChI Key :CMOIEFFAOUQJPS-UHFFFAOYSA-N
M.W : 127.21 Pubchem ID :87198
Synonyms :

Calculated chemistry of [ 17626-75-4 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.69
TPSA : 41.13 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 1.99
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : 0.84
Log Po/w (SILICOS-IT) : 3.11
Consensus Log Po/w : 2.01

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.21
Solubility : 0.779 mg/ml ; 0.00613 mol/l
Class : Soluble
Log S (Ali) : -2.48
Solubility : 0.421 mg/ml ; 0.00331 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.45
Solubility : 0.451 mg/ml ; 0.00355 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.24

Safety of [ 17626-75-4 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235 UN#:1993
Hazard Statements:H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 17626-75-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 17626-75-4 ]

[ 17626-75-4 ] Synthesis Path-Downstream   1~40

  • 1
  • [ 17626-75-4 ]
  • [ 766-84-7 ]
  • 3-(2-propylthiazol-5-yl)benzonitrile [ No CAS ]
  • 2
  • [ 17626-75-4 ]
  • [ 89-98-5 ]
  • 2-(2-propylthiazol-5-yl)benzaldehyde [ No CAS ]
  • 3
  • [ 17626-75-4 ]
  • [ 88-16-4 ]
  • 2-propyl-5-(2-(trifluoromethyl)phenyl)thiazole [ No CAS ]
  • 4
  • [ 17626-75-4 ]
  • [ 873-32-5 ]
  • 2-(2-propylthiazol-5-yl)benzonitrile [ No CAS ]
  • 5
  • [ 17626-75-4 ]
  • [ 99-91-2 ]
  • 1-[4-(2-propylthiazol-5-yl)phenyl]ethanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
15% With trans-dichloro-bis[1-(3-methoxybenzyl)-3-(4-chloro- benzyl)benzimidazol-2-ylidene]palladium; potassium acetate; In N,N-dimethyl acetamide; at 150℃; for 20h;Inert atmosphere; Schlenk technique;Catalytic behavior; General procedure: An oven dried 10mL Schlenk tube was charged with palladium(II)-NHC complex (0.01mmol), thiazole derivative, (<strong>[17626-75-4]2-n-propylthiazole</strong> or 4,5-dimethylthiazole), (2.0mmol), aryl bromide derivative, (bromobenzene, 4-bromotoluene, 4-bromoanisole, 4-bromobenzaldehyde or 4-bromoacetophenone), (1.0mmol), KOAc (2.0mmol), and DMAc (2mL) under argon. The Schlenk tube was placed in a preheated oil bath at 150C, and the reaction mixture was stirred for 1h. Completion of the reaction, the solvent was removed under vacuum and the residue was charged directly onto a micro silica gel column. The products were eluted by using n-pentane/diethyl ether mixture (4:1, v/v). The chemical characterizations of the products were made by NMR. The conversions were based on the aryl halide by GC and GC-MS.
  • 6
  • [ 17626-75-4 ]
  • [ 1126-46-1 ]
  • methyl 4-(2-propylthiazol-5-yl)benzoate [ No CAS ]
  • 7
  • [ 17626-75-4 ]
  • [ 98-56-6 ]
  • 5-[4-(trifluoromethyl)phenyl]-2-propylthiazole [ No CAS ]
  • 9
  • [ 17626-75-4 ]
  • [ 100-00-5 ]
  • 2-(4-nitrophenyl)-5-n-propylthiazole [ No CAS ]
  • 10
  • [ 17626-75-4 ]
  • [ 104-88-1 ]
  • 4-(2-propylthiazol-5-yl)benzaldehyde [ No CAS ]
  • 11
  • [ 17626-75-4 ]
  • [ 3857-83-8 ]
  • [ 1005759-08-9 ]
  • 12
  • [ 17626-75-4 ]
  • [ 60319-09-7 ]
  • [ 1005759-28-3 ]
  • 13
  • [ 17626-75-4 ]
  • [ 17763-67-6 ]
  • [ 1005759-01-2 ]
  • 14
  • [ 17626-75-4 ]
  • [ 154318-75-9 ]
  • [ 1005759-21-6 ]
  • 15
  • [ 17626-75-4 ]
  • [ 365427-36-7 ]
  • [ 1005759-14-7 ]
  • 16
  • [ 17626-75-4 ]
  • [ 3017-70-7 ]
  • [ 1029129-51-8 ]
  • 17
  • [ 626-60-8 ]
  • [ 17626-75-4 ]
  • [ 1109226-40-5 ]
  • 18
  • [ 109-09-1 ]
  • [ 17626-75-4 ]
  • [ 1130431-11-6 ]
  • 19
  • [ 612-62-4 ]
  • [ 17626-75-4 ]
  • [ 1130431-23-0 ]
  • 20
  • [ 17626-75-4 ]
  • [ 17228-64-7 ]
  • [ 1130431-24-1 ]
  • 21
  • [ 17626-75-4 ]
  • [ 7379-35-3 ]
  • [ 1130431-51-4 ]
  • 22
  • [ 1003-09-4 ]
  • [ 17626-75-4 ]
  • [ 1109226-44-9 ]
  • 23
  • [ 765-58-2 ]
  • [ 17626-75-4 ]
  • [ 16303-58-5 ]
  • [ 1062176-91-3 ]
  • 24
  • [ 1899-24-7 ]
  • [ 17626-75-4 ]
  • [ 1109226-45-0 ]
  • 25
  • [ 4701-17-1 ]
  • [ 17626-75-4 ]
  • [ 32364-72-0 ]
  • 5-(2-propylthiazol-5-yl)thiophene-2-carbaldehyde [ No CAS ]
  • 26
  • [ 5370-25-2 ]
  • [ 17626-75-4 ]
  • [ 18494-73-0 ]
  • [ 1062177-15-4 ]
  • 27
  • [ 17626-75-4 ]
  • [ 583-53-9 ]
  • [ 1062177-23-4 ]
  • 28
  • [ 17626-75-4 ]
  • [ 10342-83-3 ]
  • [ 1109226-28-9 ]
YieldReaction ConditionsOperation in experiment
67% With PdCl(C3H5)(1,4-bis(diphenylphosphino)butane); potassium acetate; In pentan-1-ol; at 150℃; for 20h;Inert atmosphere; General procedure: In a typical experiment, the aryl bromide (1 mmol), heteroaromatic derivative (2 mmol), KOAc (0.196 g, 2 mmol) and PdCl(C3H5)(dppb)17 (0.012 g, 0.02 mmol) were dissolved in pentan-1-ol or 3-methylbutanol (5 mL) (see tables) in a Schlenk tube under an argon atmosphere. The reaction mixture was stirred at 150 for 20 h. The solvent was removed in vacuo, then the crude mixture was purified by silica gel column chromatography.
  • 29
  • [ 17626-75-4 ]
  • [ 6952-59-6 ]
  • 3-(2-propylthiazol-5-yl)benzonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
93% With potassium acetate; palladium diacetate In N,N-dimethyl acetamide at 150℃; for 20h; Inert atmosphere;
78% With PdCl(C<SUB>3</SUB>H<SUB>5</SUB>)(1,4-bis(diphenylphosphino)butane); potassium acetate In pentan-1-ol at 150℃; for 20h; Inert atmosphere; General procedure for coupling reactions General procedure: In a typical experiment, the aryl bromide (1 mmol), heteroaromatic derivative (2 mmol), KOAc (0.196 g, 2 mmol) and PdCl(C3H5)(dppb)17 (0.012 g, 0.02 mmol) were dissolved in pentan-1-ol or 3-methylbutanol (5 mL) (see tables) in a Schlenk tube under an argon atmosphere. The reaction mixture was stirred at 150 for 20 h. The solvent was removed in vacuo, then the crude mixture was purified by silica gel column chromatography.
  • 30
  • [ 17626-75-4 ]
  • [ 623-00-7 ]
  • 4-(2-propylthiazol-5-yl)benzonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
89% With potassium acetate; palladium diacetate In N,N-dimethyl acetamide at 150℃; for 20h; Inert atmosphere;
88% With potassium acetate; palladium diacetate In cyclopentyl methyl ether at 125℃; for 19h; Inert atmosphere;
85% With PdCl(C<SUB>3</SUB>H<SUB>5</SUB>)(1,4-bis(diphenylphosphino)butane); potassium acetate In pentan-1-ol at 150℃; for 20h; Inert atmosphere; General procedure for coupling reactions General procedure: In a typical experiment, the aryl bromide (1 mmol), heteroaromatic derivative (2 mmol), KOAc (0.196 g, 2 mmol) and PdCl(C3H5)(dppb)17 (0.012 g, 0.02 mmol) were dissolved in pentan-1-ol or 3-methylbutanol (5 mL) (see tables) in a Schlenk tube under an argon atmosphere. The reaction mixture was stirred at 150 for 20 h. The solvent was removed in vacuo, then the crude mixture was purified by silica gel column chromatography.
  • 31
  • [ 17626-75-4 ]
  • [ 402-43-7 ]
  • 5-[4-(trifluoromethyl)phenyl]-2-propylthiazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
93% With potassium acetate; palladium diacetate In N,N-dimethyl acetamide at 150℃; for 20h; Inert atmosphere;
74% With PdCl(1,4-bis(diphenylphosphino)butane)(C<SUB>3</SUB>H<SUB>5</SUB>); potassium acetate In Diethyl carbonate at 130℃; for 24h; Inert atmosphere; regioselective reaction;
71% With potassium acetate; palladium diacetate In cyclopentyl methyl ether at 125℃; for 48h; Inert atmosphere;
50% With PdCl(C<SUB>3</SUB>H<SUB>5</SUB>)(1,4-bis(diphenylphosphino)butane); potassium acetate In pentan-1-ol at 150℃; for 20h; Inert atmosphere; General procedure for coupling reactions General procedure: In a typical experiment, the aryl bromide (1 mmol), heteroaromatic derivative (2 mmol), KOAc (0.196 g, 2 mmol) and PdCl(C3H5)(dppb)17 (0.012 g, 0.02 mmol) were dissolved in pentan-1-ol or 3-methylbutanol (5 mL) (see tables) in a Schlenk tube under an argon atmosphere. The reaction mixture was stirred at 150 for 20 h. The solvent was removed in vacuo, then the crude mixture was purified by silica gel column chromatography.

  • 32
  • [ 17626-75-4 ]
  • [ 2142-63-4 ]
  • [ 1109226-31-4 ]
YieldReaction ConditionsOperation in experiment
90% With potassium acetate; palladium diacetate In N,N-dimethyl acetamide at 150℃; for 20h; Inert atmosphere;
79% With PdCl(C<SUB>3</SUB>H<SUB>5</SUB>)(1,4-bis(diphenylphosphino)butane); potassium acetate In pentan-1-ol at 150℃; for 20h; Inert atmosphere; General procedure for coupling reactions General procedure: In a typical experiment, the aryl bromide (1 mmol), heteroaromatic derivative (2 mmol), KOAc (0.196 g, 2 mmol) and PdCl(C3H5)(dppb)17 (0.012 g, 0.02 mmol) were dissolved in pentan-1-ol or 3-methylbutanol (5 mL) (see tables) in a Schlenk tube under an argon atmosphere. The reaction mixture was stirred at 150 for 20 h. The solvent was removed in vacuo, then the crude mixture was purified by silica gel column chromatography.
64% With potassium acetate; palladium diacetate In cyclopentyl methyl ether at 125℃; for 48h; Inert atmosphere;
  • 33
  • [ 17626-75-4 ]
  • [ 460-00-4 ]
  • [ 1042318-27-3 ]
YieldReaction ConditionsOperation in experiment
90% With potassium acetate; palladium diacetate In N,N-dimethyl acetamide at 150℃; for 20h; Inert atmosphere;
81% With PdCl(C<SUB>3</SUB>H<SUB>5</SUB>)(1,4-bis(diphenylphosphino)butane); potassium acetate In pentan-1-ol at 150℃; for 20h; Inert atmosphere; General procedure for coupling reactions General procedure: In a typical experiment, the aryl bromide (1 mmol), heteroaromatic derivative (2 mmol), KOAc (0.196 g, 2 mmol) and PdCl(C3H5)(dppb)17 (0.012 g, 0.02 mmol) were dissolved in pentan-1-ol or 3-methylbutanol (5 mL) (see tables) in a Schlenk tube under an argon atmosphere. The reaction mixture was stirred at 150 for 20 h. The solvent was removed in vacuo, then the crude mixture was purified by silica gel column chromatography.
79% With [PdCl(C3H5)(dppb)]; potassium acetate at 150℃; for 24h; Inert atmosphere;
45% With potassium acetate; palladium diacetate; 1,2-bis-(diphenylphosphino)ethane In cyclopentyl methyl ether at 125℃; for 24h; Inert atmosphere;

  • 34
  • [ 17626-75-4 ]
  • [ 34841-35-5 ]
  • [ 1253967-24-6 ]
  • 35
  • [ 626-55-1 ]
  • [ 17626-75-4 ]
  • [ 1109226-40-5 ]
YieldReaction ConditionsOperation in experiment
85% With [PdCl(C3H5)(dppb)]; potassium acetate at 150℃; for 24h; Inert atmosphere;
84% With PdCl(1,4-bis(diphenylphosphino)butane)(C<SUB>3</SUB>H<SUB>5</SUB>); potassium acetate In Diethyl carbonate at 130℃; for 24h; Inert atmosphere; regioselective reaction;
70% With PdCl(C<SUB>3</SUB>H<SUB>5</SUB>)(1,4-bis(diphenylphosphino)butane); potassium acetate In pentan-1-ol at 150℃; for 20h; Inert atmosphere; General procedure for coupling reactions General procedure: In a typical experiment, the aryl bromide (1 mmol), heteroaromatic derivative (2 mmol), KOAc (0.196 g, 2 mmol) and PdCl(C3H5)(dppb)17 (0.012 g, 0.02 mmol) were dissolved in pentan-1-ol or 3-methylbutanol (5 mL) (see tables) in a Schlenk tube under an argon atmosphere. The reaction mixture was stirred at 150 for 20 h. The solvent was removed in vacuo, then the crude mixture was purified by silica gel column chromatography.
  • 36
  • [ 17626-75-4 ]
  • [ 580-13-2 ]
  • [ 1005759-08-9 ]
YieldReaction ConditionsOperation in experiment
80% With PdCl(C<SUB>3</SUB>H<SUB>5</SUB>)(1,4-bis(diphenylphosphino)butane); potassium acetate In pentan-1-ol at 150℃; for 20h; Inert atmosphere; General procedure for coupling reactions General procedure: In a typical experiment, the aryl bromide (1 mmol), heteroaromatic derivative (2 mmol), KOAc (0.196 g, 2 mmol) and PdCl(C3H5)(dppb)17 (0.012 g, 0.02 mmol) were dissolved in pentan-1-ol or 3-methylbutanol (5 mL) (see tables) in a Schlenk tube under an argon atmosphere. The reaction mixture was stirred at 150 for 20 h. The solvent was removed in vacuo, then the crude mixture was purified by silica gel column chromatography.
78% With PdCl(1,4-bis(diphenylphosphino)butane)(C<SUB>3</SUB>H<SUB>5</SUB>); potassium acetate In Diethyl carbonate at 130℃; for 24h; Inert atmosphere; regioselective reaction;
  • 37
  • [ 1072-85-1 ]
  • [ 17626-75-4 ]
  • [ 1109226-35-8 ]
YieldReaction ConditionsOperation in experiment
64% With PdCl(C<SUB>3</SUB>H<SUB>5</SUB>)(1,4-bis(diphenylphosphino)butane); potassium acetate In pentan-1-ol at 150℃; for 20h; Inert atmosphere; General procedure for coupling reactions General procedure: In a typical experiment, the aryl bromide (1 mmol), heteroaromatic derivative (2 mmol), KOAc (0.196 g, 2 mmol) and PdCl(C3H5)(dppb)17 (0.012 g, 0.02 mmol) were dissolved in pentan-1-ol or 3-methylbutanol (5 mL) (see tables) in a Schlenk tube under an argon atmosphere. The reaction mixture was stirred at 150 for 20 h. The solvent was removed in vacuo, then the crude mixture was purified by silica gel column chromatography.
  • 38
  • [ 17626-75-4 ]
  • [ 5455-14-1 ]
  • [ 1454889-62-3 ]
YieldReaction ConditionsOperation in experiment
90% With potassium acetate; palladium diacetate In N,N-dimethyl acetamide at 130℃; for 20h; Inert atmosphere; Schlenk technique; regioselective reaction;
  • 39
  • [ 17626-75-4 ]
  • [ 33513-42-7 ]
  • [ 60587-86-2 ]
YieldReaction ConditionsOperation in experiment
85% Stage #1: 2-(n-propyl)-thiazole With lithium diisopropyl amide In tetrahydrofuran at -78℃; Stage #2: N,N-dimethyl-formamide In tetrahydrofuran at -78℃; Inert atmosphere; 13.1 Step 1 Compound 15a (10 g, 78.7 mmol) was dissolved in anhydrous THF (100 mL). LDA (86.6 mL, 173.2 mmol) was added dropwised under -78°C stirred for 1 hour. Then DMF (11.65 g, 157.4 mmol) was added and stirred at -78°C for another 1 hour under N2 atmosphere. The reaction mixture was quenched with saturated NH4C1 solution and extracted with EtOAc. The combined organic was dried over Na2SC"4, purified using Si02 chromatography, eluting with petroleum ether: ethyl acetate (100/1-10/1) to provide 15b (10.5 g, 85%)
85% Stage #1: 2-(n-propyl)-thiazole With lithium diisopropyl amide In tetrahydrofuran at -78℃; for 1h; Inert atmosphere; Stage #2: N,N-dimethyl-formamide In tetrahydrofuran at -78℃; for 1h; Inert atmosphere; 13.1 Example 13 Compound 15a (10 g, 78.7 mmol) was dissolved in anhydrous THF (100 mL). LDA (86.6 mL, 173.2 mmol) was added dropwised under -78°C stirred for 1 hour. Then DMF (11.65 g, 157.4 mmol) was added and stirred at -78°C for another 1 hour under N2 atmosphere. The reaction mixture was quenched with saturated H4CI solution and extracted with EtOAc. The combined organic was dried over Na2S04, purified using Si02 chromatography, eluting with petroleum ether: ethyl acetate (100/1-10/1) to provide 15b (10.5 g, 85%).
  • 40
  • [ 17626-75-4 ]
  • [ 327-51-5 ]
  • 1,4-bis(2-propylthiazol-5-yl)-2,5-difluorobenzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% With palladium diacetate; potassium carbonate; tricyclohexylphosphine; Trimethylacetic acid; In N,N-dimethyl acetamide; toluene; at 100℃; for 24h;Inert atmosphere; <strong>[327-51-5]1,4-dibromo-2,5-difluorobenzene</strong> (136 mg, 0.50mmol), potassium carbonate (104 mg, 0.75mmol), and palladium acetate (5.6 mg, 25 **mols) were taken under argon atmosphere, and DMAc (1.5 mL) was added and suspended. Into this mixture, a pivalic-acid-toluene solution (1.0M, 150 **L, 150 **mols) and a tri-cyclohexyl phosphine toluene solution (0.6M, 83 **L, 50 **mols), 2-propylthiazole (185 **L, 1.50mmol) was added, and it agitated at 100 degrees C for 24 hours. The mixed solvent (2:1) of chloroform and hexane was added to the reaction mixture after ending reaction, and it filtered using alumina. Recrystallization (dichloromethane/hexane) refined the rough product obtained by condensing a filtrate, and it obtained target 1,4 -bis (2-propylthiazole 5-yl)-2,5-difluorobenzene as a white solid (141 mg, 77%)
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