4-(4-chloro-3-nitrophenyl)-2-[1-[(E)-3-(5-nitrofuran-2-yl)prop-2-enyl]piperidin-4-yl]-1,3-thiazole
Formula:C21H19N4O5ClS
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
4-(4-chloro-3-nitrophenyl)-2-[1-[(E)-3-(5-nitrofuran-2-yl)prop-2-enyl]piperidin-4-yl]-1,3-thiazole is a drug-like molecule.
| MolName | 4-(4-chloro-3-nitrophenyl)-2-[1-[(E)-3-(5-nitrofuran-2-yl)prop-2-enyl]piperidin-4-yl]-1,3-thiazole |
| MolecularFormula | C21H19N4O5ClS |
| Smiles | [O-][N+](c1ccc(/C=C/CN(CC2)CCC2c2nc(-c(cc3)cc([N+]([O-])=O)c3Cl)cs2)o1)=O |
| InChI | InChI=1S/C21H19ClN4O5S/c22-17-5-3-15(12-19(17)25(27)28)18-13-32-21(23-18)14-7-10-24(11-8-14)9-1-2-16-4-6-20(31-16)26(29)30/h1-6,12-14H,7-11H2 |
| InChIK | VLWXPTKEVYMMIA-UHFFFAOYSA-N |
| TotalMolweight | 474.924 |
| Molweight | 474.924 |
| MonoisotopicMass | 474.076468 |
| CLogP | 2.8778 |
| CLogS | -6.507 |
| H Acceptors | 9 |
| TotalSurfaceArea | 344.53 |
| Relative PSA | 0.31878 |
| PolarSurfaceArea | 149.15 |
| Druglikeness | 3.4983 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 4-(4-chloro-3-nitrophenyl)-2-[1-[(E)-3-(5-nitrofuran-2-yl)prop-2-enyl]piperidin-4-yl]-1,3-thiazole | 2 - 4-(4-chloro-3-nitrophenyl)-2-[1-[(E)-3-(5-nitrofuran-2-yl)prop-2-enyl]piperidin-4-yl]-1,3-thiazole
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