N-[[5-[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]furan-2-yl]methyl]-N'-(3,4-dichlorophenyl)oxamide
Formula:C23H17N5O4Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[[5-[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]furan-2-yl]methyl]-N'-(3,4-dichlorophenyl)oxamide is a drug-like molecule.
| MolName | N-[[5-[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]furan-2-yl]methyl]-N'-(3,4-dichlorophenyl)oxamide |
| MolecularFormula | C23H17N5O4Cl2 |
| Smiles | N#C/C(/C(NCc1cnccc1)=O)=C/c1ccc(CNC(C(Nc(cc2)cc(Cl)c2Cl)=O)=O)o1 |
| InChI | InChI=1S/C23H17Cl2N5O4/c24-19-6-3-16(9-20(19)25)30-23(33)22(32)29-13-18-5-4-17(34-18)8-15(10-26)21(31)28-12-14-2-1-7-27-11-14/h1-9,11H,12-13H2,(H,28,31)(H,29,32)(H,30,33) |
| InChIK | PVAXJIQHEGAEAY-UHFFFAOYSA-N |
| TotalMolweight | 498.325 |
| Molweight | 498.325 |
| MonoisotopicMass | 497.065759 |
| CLogP | 1.9507 |
| CLogS | -5.101 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 373.64 |
| Relative PSA | 0.30013 |
| PolarSurfaceArea | 137.12 |
| Druglikeness | -1.3744 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; limit! oxal-diamide |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Amides | 3 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - N-[[5-[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]furan-2-yl]methyl]-N'-(3,4-dichlorophenyl)oxamide | 2 - N-[[5-[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]furan-2-yl]methyl]-N'-(3,4-dichlorophenyl)oxamide
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