2-nitro-N-[(Z)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-4-(trifluoromethyl)aniline
Formula:C20H18N5O2F3S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-nitro-N-[(Z)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-4-(trifluoromethyl)aniline is not a drug-like molecule.
| MolName | 2-nitro-N-[(Z)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-4-(trifluoromethyl)aniline |
| MolecularFormula | C20H18N5O2F3S2 |
| Smiles | [O-][N+](c(cc(C(F)(F)F)cc1)c1N/N=C\c1c(-c2cccs2)nc(N2CCCCC2)s1)=O |
| InChI | InChI=1S/C20H18F3N5O2S2/c21-20(22,23)13-6-7-14(15(11-13)28(29)30)26-24-12-17-18(16-5-4-10-31-16)25-19(32-17)27-8-2-1-3-9-27/h4-7,10-12,26H,1-3,8-9H2 |
| InChIK | IVVDTBHJYTWXDJ-UHFFFAOYSA-N |
| TotalMolweight | 481.522 |
| Molweight | 481.522 |
| MonoisotopicMass | 481.085399 |
| CLogP | 7.0818 |
| CLogS | -6.921 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 338.37 |
| Relative PSA | 0.32104 |
| PolarSurfaceArea | 142.82 |
| Druglikeness | -7.6873 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-nitro-N-[(Z)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-4-(trifluoromethyl)aniline | 2 - 2-nitro-N-[(Z)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-4-(trifluoromethyl)aniline
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