(5Z)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(4-piperidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
Formula:C27H30N4O3S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(5Z)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(4-piperidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5Z)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(4-piperidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C27H30N4O3S |
| Smiles | O=C(CN(C(/C(/S1)=C/c(cc2)ccc2N2CCCCC2)=O)C1=O)N(CC1)CCN1c1ccccc1 |
| InChI | InChI=1S/C27H30N4O3S/c32-25(30-17-15-29(16-18-30)22-7-3-1-4-8-22)20-31-26(33)24(35-27(31)34)19-21-9-11-23(12-10-21)28-13-5-2-6-14-28/h1,3-4,7-12,19H,2,5-6,13-18,20H2 |
| InChIK | KWIBJJMNEAPOBZ-UHFFFAOYSA-N |
| TotalMolweight | 490.626 |
| Molweight | 490.626 |
| MonoisotopicMass | 490.203861 |
| CLogP | 3.4991 |
| CLogS | -4.598 |
| H Acceptors | 7 |
| TotalSurfaceArea | 366.77 |
| Relative PSA | 0.19306 |
| PolarSurfaceArea | 89.47 |
| Druglikeness | 6.0912 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.62857 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 8 |
| Amides | 2 |
| Amines | 2 |
| Aromatic Amines | 2 |
| StereoCon |
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1 - (5Z)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(4-piperidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione | 2 - (5Z)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(4-piperidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
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