(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-en-1-one
Formula:C24H20N3O5ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-en-1-one |
| MolecularFormula | C24H20N3O5ClS |
| Smiles | [O-][N+](c(cc(cc1)-c2csc(C(CC3)CCN3C(/C=C/c(cc3)cc4c3OCO4)=O)n2)c1Cl)=O |
| InChI | InChI=1S/C24H20ClN3O5S/c25-18-4-3-17(12-20(18)28(30)31)19-13-34-24(26-19)16-7-9-27(10-8-16)23(29)6-2-15-1-5-21-22(11-15)33-14-32-21/h1-6,11-13,16H,7-10,14H2 |
| InChIK | WTJCMNSJYNRDJX-UHFFFAOYSA-N |
| TotalMolweight | 497.958 |
| Molweight | 497.958 |
| MonoisotopicMass | 497.081219 |
| CLogP | 4.9476 |
| CLogS | -6.533 |
| H Acceptors | 8 |
| TotalSurfaceArea | 355.42 |
| Relative PSA | 0.27669 |
| PolarSurfaceArea | 125.72 |
| Druglikeness | -0.4675 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-en-1-one | 2 - (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-en-1-one
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