(E)-3-(4-chlorophenyl)-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]prop-2-enamide
Formula:C20H21N4OClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-3-(4-chlorophenyl)-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(4-chlorophenyl)-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]prop-2-enamide |
| MolecularFormula | C20H21N4OClS |
| Smiles | O=C(/C=C/c(cc1)ccc1Cl)NC(NN(CCCC1)C1c1cnccc1)=S |
| InChI | InChI=1S/C20H21ClN4OS/c21-17-9-6-15(7-10-17)8-11-19(26)23-20(27)24-25-13-2-1-5-18(25)16-4-3-12-22-14-16/h3-4,6-12,14,18H,1-2,5,13H2,(H2,23,24,26,27)/t18-/m0/s1 |
| InChIK | ACLMVKSGNIJDKR-SFHVURJKSA-N |
| TotalMolweight | 400.933 |
| Molweight | 400.933 |
| MonoisotopicMass | 400.112458 |
| CLogP | 2.7044 |
| CLogS | -4.259 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 311.42 |
| Relative PSA | 0.25201 |
| PolarSurfaceArea | 89.35 |
| Druglikeness | 0.21567 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (E)-3-(4-chlorophenyl)-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]prop-2-enamide | 2 - (E)-3-(4-chlorophenyl)-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]prop-2-enamide
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