N-[[5-[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]furan-2-yl]methyl]-N'-phenyloxamide
Formula:C23H19N5O4
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'-phenyloxamide 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'-phenyloxamide |
| MolecularFormula | C23H19N5O4 |
| Smiles | N#C/C(/C(NCc1cnccc1)=O)=C/c1ccc(CNC(C(Nc2ccccc2)=O)=O)o1 |
| InChI | InChI=1S/C23H19N5O4/c24-12-17(21(29)26-14-16-5-4-10-25-13-16)11-19-8-9-20(32-19)15-27-22(30)23(31)28-18-6-2-1-3-7-18/h1-11,13H,14-15H2,(H,26,29)(H,27,30)(H,28,31) |
| InChIK | UJLSKZRQBLWSJN-UHFFFAOYSA-N |
| TotalMolweight | 429.435 |
| Molweight | 429.435 |
| MonoisotopicMass | 429.143705 |
| CLogP | 0.7387 |
| CLogS | -3.629 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 342.8 |
| Relative PSA | 0.32713 |
| PolarSurfaceArea | 137.12 |
| Druglikeness | -1.4282 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; limit! oxal-diamide |
| Shape Index | 0.65625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 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'-phenyloxamide | 2 - N-[[5-[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]furan-2-yl]methyl]-N'-phenyloxamide
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