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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 : |
|
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 |
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 |
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 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
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 |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 3.79 |
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: |
* 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.
Yield | Reaction Conditions | Operation 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 |
Yield | Reaction Conditions | Operation 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)+. |
Yield | Reaction Conditions | Operation 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 |