(E)-3-(2,4-dichlorophenyl)-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]prop-2-enamide
Formula:C24H25N5O4Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(2,4-dichlorophenyl)-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-(2,4-dichlorophenyl)-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]prop-2-enamide |
| MolecularFormula | C24H25N5O4Cl2S |
| Smiles | [O-][N+](c(ccc(N(CC1)CCN1C(NC(/C=C/c(ccc(Cl)c1)c1Cl)=O)=S)c1)c1N1CCOCC1)=O |
| InChI | InChI=1S/C24H25Cl2N5O4S/c25-18-3-1-17(20(26)15-18)2-6-23(32)27-24(36)30-9-7-28(8-10-30)19-4-5-21(31(33)34)22(16-19)29-11-13-35-14-12-29/h1-6,15-16H,7-14H2,(H,27,32,36) |
| InChIK | NFKXUJXTZNDGAB-UHFFFAOYSA-N |
| TotalMolweight | 550.466 |
| Molweight | 550.466 |
| MonoisotopicMass | 549.100429 |
| CLogP | 3.4095 |
| CLogS | -5.623 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 399.93 |
| Relative PSA | 0.25897 |
| PolarSurfaceArea | 125.96 |
| Druglikeness | -2.2818 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 12 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 2 |
| Aromatic Amines | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-(2,4-dichlorophenyl)-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]prop-2-enamide | 2 - (E)-3-(2,4-dichlorophenyl)-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]prop-2-enamide
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