(E)-2-cyano-3-(4-morpholin-4-yl-3-nitrophenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
Formula:C17H15N5O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-(4-morpholin-4-yl-3-nitrophenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-(4-morpholin-4-yl-3-nitrophenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide |
| MolecularFormula | C17H15N5O4S |
| Smiles | N#C/C(/C(Nc1nccs1)=O)=C\c(cc1)cc([N+]([O-])=O)c1N1CCOCC1 |
| InChI | InChI=1S/C17H15N5O4S/c18-11-13(16(23)20-17-19-3-8-27-17)9-12-1-2-14(15(10-12)22(24)25)21-4-6-26-7-5-21/h1-3,8-10H,4-7H2,(H,19,20,23) |
| InChIK | LURNTWYLKJPFHH-UHFFFAOYSA-N |
| TotalMolweight | 385.403 |
| Molweight | 385.403 |
| MonoisotopicMass | 385.084475 |
| CLogP | 1.361 |
| CLogS | -4.066 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 288.86 |
| Relative PSA | 0.39244 |
| PolarSurfaceArea | 152.31 |
| Druglikeness | -4.9659 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro; limit! thiazol-2-ylamine |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-cyano-3-(4-morpholin-4-yl-3-nitrophenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide | 2 - (E)-2-cyano-3-(4-morpholin-4-yl-3-nitrophenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
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