2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]-1,3-thiazole-4-carboxamide
Formula:C20H13N6OF3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]-1,3-thiazole-4-carboxamide is a drug-like molecule.
| MolName | 2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]-1,3-thiazole-4-carboxamide |
| MolecularFormula | C20H13N6OF3S |
| Smiles | O=C(c1csc(-n2nc(C(F)(F)F)cc2-c2ccccc2)n1)N/N=C\c1cnccc1 |
| InChI | InChI=1S/C20H13F3N6OS/c21-20(22,23)17-9-16(14-6-2-1-3-7-14)29(28-17)19-26-15(12-31-19)18(30)27-25-11-13-5-4-8-24-10-13/h1-12H,(H,27,30) |
| InChIK | TWOZPPUVTCTWGC-UHFFFAOYSA-N |
| TotalMolweight | 442.424 |
| Molweight | 442.424 |
| MonoisotopicMass | 442.082363 |
| CLogP | 3.7524 |
| CLogS | -4.187 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 317.39 |
| Relative PSA | 0.30294 |
| PolarSurfaceArea | 113.3 |
| Druglikeness | -4.2745 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]-1,3-thiazole-4-carboxamide | 2 - 2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]-1,3-thiazole-4-carboxamide
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