N-[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
Formula:C20H17N4F3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is not a drug-like molecule.
| MolName | N-[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine |
| MolecularFormula | C20H17N4F3S2 |
| Smiles | FC(c(cc1)cnc1N/N=C\C(CCCC1)=C1Sc1nc(cccc2)c2s1)(F)F |
| InChI | InChI=1S/C20H17F3N4S2/c21-20(22,23)14-9-10-18(24-12-14)27-25-11-13-5-1-3-7-16(13)28-19-26-15-6-2-4-8-17(15)29-19/h2,4,6,8-12H,1,3,5,7H2,(H,24,27) |
| InChIK | IHIYNYDWXRZVJN-UHFFFAOYSA-N |
| TotalMolweight | 434.509 |
| Molweight | 434.509 |
| MonoisotopicMass | 434.08467 |
| CLogP | 6.8731 |
| CLogS | -6.309 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 308.71 |
| Relative PSA | 0.26808 |
| PolarSurfaceArea | 103.71 |
| Druglikeness | -8.5312 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - N-[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine | 2 - N-[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
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