(E)-2-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile
Formula:C24H19N4O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-2-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile |
| MolecularFormula | C24H19N4O4ClS |
| Smiles | N#C/C(/C(N(CC1)CCC1c1nc(-c(cc2)cc([N+]([O-])=O)c2Cl)cs1)=O)=C\c(cc1)ccc1O |
| InChI | InChI=1S/C24H19ClN4O4S/c25-20-6-3-17(12-22(20)29(32)33)21-14-34-23(27-21)16-7-9-28(10-8-16)24(31)18(13-26)11-15-1-4-19(30)5-2-15/h1-6,11-12,14,16,30H,7-10H2 |
| InChIK | OYAUZFMYZRQTJY-UHFFFAOYSA-N |
| TotalMolweight | 494.958 |
| Molweight | 494.958 |
| MonoisotopicMass | 494.081553 |
| CLogP | 4.3425 |
| CLogS | -5.798 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 361.43 |
| Relative PSA | 0.29051 |
| PolarSurfaceArea | 151.28 |
| Druglikeness | -2.8386 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile | 2 - (E)-2-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile
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