(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]prop-2-enamide
Formula:C29H29N5O4Cl2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]prop-2-enamide |
| MolecularFormula | C29H29N5O4Cl2S |
| Smiles | [O-][N+](c(ccc(N(CC1)CCN1C(NC(/C=C/c1ccc(-c(ccc(Cl)c2)c2Cl)o1)=O)=S)c1)c1N1CCCCC1)=O |
| InChI | InChI=1S/C29H29Cl2N5O4S/c30-20-4-8-23(24(31)18-20)27-10-6-22(40-27)7-11-28(37)32-29(41)35-16-14-33(15-17-35)21-5-9-25(36(38)39)26(19-21)34-12-2-1-3-13-34/h4-11,18-19H,1-3,12-17H2,(H,32,37,41) |
| InChIK | DLDMNNQMQZIHAF-UHFFFAOYSA-N |
| TotalMolweight | 614.552 |
| Molweight | 614.552 |
| MonoisotopicMass | 613.131729 |
| CLogP | 5.5124 |
| CLogS | -7.972 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 453.14 |
| Relative PSA | 0.23763 |
| PolarSurfaceArea | 129.87 |
| Druglikeness | -2.1906 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.58537 |
| Fragments | 1 |
| Non HAtoms | 41 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 12 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 2 |
| Aromatic Amines | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]prop-2-enamide | 2 - (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]prop-2-enamide
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