2-[(Z)-2-[2-(difluoromethoxy)phenyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-4-phenyl-1,3-thiazole
Formula:C25H22N4OF2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-2-[2-(difluoromethoxy)phenyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-4-phenyl-1,3-thiazole is a drug-like molecule.
| MolName | 2-[(Z)-2-[2-(difluoromethoxy)phenyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-4-phenyl-1,3-thiazole |
| MolecularFormula | C25H22N4OF2S |
| Smiles | FC(Oc1c(/C=C(/c2nnc3n2CCCCC3)\c2nc(-c3ccccc3)cs2)cccc1)F |
| InChI | InChI=1S/C25H22F2N4OS/c26-25(27)32-21-12-7-6-11-18(21)15-19(23-30-29-22-13-5-2-8-14-31(22)23)24-28-20(16-33-24)17-9-3-1-4-10-17/h1,3-4,6-7,9-12,15-16,25H,2,5,8,13-14H2 |
| InChIK | LDJHSWAGAOZCIU-UHFFFAOYSA-N |
| TotalMolweight | 464.539 |
| Molweight | 464.539 |
| MonoisotopicMass | 464.148237 |
| CLogP | 4.7439 |
| CLogS | -4.432 |
| H Acceptors | 5 |
| TotalSurfaceArea | 349.17 |
| Relative PSA | 0.20088 |
| PolarSurfaceArea | 81.07 |
| Druglikeness | -2.4467 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.42424 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 4 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(Z)-2-[2-(difluoromethoxy)phenyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-4-phenyl-1,3-thiazole | 2 - 2-[(Z)-2-[2-(difluoromethoxy)phenyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-4-phenyl-1,3-thiazole
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