(E)-3-(2,4-dichlorophenyl)-N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
Formula:C22H20N3OCl2F3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-3-(2,4-dichlorophenyl)-N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-(2,4-dichlorophenyl)-N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide |
| MolecularFormula | C22H20N3OCl2F3S |
| Smiles | O=C(/C=C/c(ccc(Cl)c1)c1Cl)NC(Nc(cc(C(F)(F)F)cc1)c1N1CCCCC1)=S |
| InChI | InChI=1S/C22H20Cl2F3N3OS/c23-16-7-4-14(17(24)13-16)5-9-20(31)29-21(32)28-18-12-15(22(25,26)27)6-8-19(18)30-10-2-1-3-11-30/h4-9,12-13H,1-3,10-11H2,(H2,28,29,31,32) |
| InChIK | GANQXMNOSRJYAA-UHFFFAOYSA-N |
| TotalMolweight | 502.387 |
| Molweight | 502.387 |
| MonoisotopicMass | 501.06562 |
| CLogP | 6.212 |
| CLogS | -7.285 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 358.8 |
| Relative PSA | 0.18815 |
| PolarSurfaceArea | 76.46 |
| Druglikeness | -7.137 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - (E)-3-(2,4-dichlorophenyl)-N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide | 2 - (E)-3-(2,4-dichlorophenyl)-N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
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