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[ CAS No. 1314890-29-3 ] {[proInfo.proName]}

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Chemical Structure| 1314890-29-3
Chemical Structure| 1314890-29-3
Structure of 1314890-29-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1314890-29-3 ]

CAS No. :1314890-29-3 MDL No. :MFCD26522023
Formula : C25H21F3N4O3S Boiling Point : -
Linear Structure Formula :- InChI Key :HORXBWNTEDOVKN-UHFFFAOYSA-N
M.W : 514.52 Pubchem ID :53344908
Synonyms :

Calculated chemistry of [ 1314890-29-3 ]

Physicochemical Properties

Num. heavy atoms : 36
Num. arom. heavy atoms : 22
Fraction Csp3 : 0.28
Num. rotatable bonds : 8
Num. H-bond acceptors : 9.0
Num. H-bond donors : 1.0
Molar Refractivity : 126.22
TPSA : 118.38 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.03
Log Po/w (XLOGP3) : 4.83
Log Po/w (WLOGP) : 6.51
Log Po/w (MLOGP) : 3.06
Log Po/w (SILICOS-IT) : 6.49
Consensus Log Po/w : 4.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.0
Solubility : 0.000518 mg/ml ; 0.00000101 mol/l
Class : Moderately soluble
Log S (Ali) : -7.05
Solubility : 0.0000459 mg/ml ; 0.0000000893 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.53
Solubility : 0.000000153 mg/ml ; 0.0000000003 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.79

Safety of [ 1314890-29-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1314890-29-3 ]

* 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 [ 1314890-29-3 ]

[ 1314890-29-3 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1314886-95-7 ]
  • [ 1314890-29-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: lithium aluminium tetrahydride / tetrahydrofuran / 1 h / 0 - 20 °C 2: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 8 h / 20 °C
  • 2
  • [ 1092400-82-2 ]
  • [ 1314886-98-0 ]
  • N-((4-(4-phenylthiazol-2-yl)tetrahydro-2H-pyran-4-yl)methyl)-3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
62% With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20℃; for 8h; A mixture of <strong>[1092400-82-2]3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoic acid</strong> (52mg, 0.202mmole), (4-(4-phenylthiazol-2-yl)tetrahydro-2H-pyran-4-yl)methanamine (50mg, 0.184mmole), and EDCI (38.5mg, 0.202mmole) in CH2Cl2 (2ml) was stirred at room temperature for 8 h. The reaction mixture was then diluted with methylene chloride (10 ml), washed with water (5 ml), dried over MgSO4 and concentrated under reduced pressure. The residue was purified by ISCO (silica gel, elute: 2% methanol in CH2Cl2) to give N-((4-(4-phenylthiazol-2-yl)tetrahydro-2H-pyran-4-yl)methyl)-3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide as a white solid product (59mg, 62% yield): 1H NMR (CDCl3, 500MHz ): 8.49(s, 1H), 8.22 (d, J=7.5Hz, 1H), 7.98 (d, J=8.5Hz, 1H), 7.88 (d, J=8Hz, 2H), 7.56-7.53(m, 2H), 7.52 (s, 1 H), 7.369-7.31 (m, 3H), 3.97-3.93 (m, 2H), 3.91 (d, J=5.5Hz, 2H), 3.77-3.74 (m, 2H), 2.36-2.28 (m, 2H), 2.06-2.04 (m, 2H). MS (ESI) m/z: Calculated for C25H21F3N4O3S: 514.13; found: 515.1 (M+H)+.
  • 3
  • [ 1877-72-1 ]
  • [ 1314890-29-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: hydroxylamine hydrochloride; sodium carbonate; 8-quinolinol / ethanol; water / 4 h / Reflux 2: pyridine / 3 h / 0 - 50 °C 3: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 8 h / 20 °C
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