(5Z)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
Formula:C31H28N4O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is not a drug-like molecule.
| MolName | (5Z)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one |
| MolecularFormula | C31H28N4O2S |
| Smiles | O=C1N=C(N2CCCCC2)S/C1=C\c1cn(-c2ccccc2)nc1-c1cc(OCc2ccccc2)ccc1 |
| InChI | InChI=1S/C31H28N4O2S/c36-30-28(38-31(32-30)34-17-8-3-9-18-34)20-25-21-35(26-14-6-2-7-15-26)33-29(25)24-13-10-16-27(19-24)37-22-23-11-4-1-5-12-23/h1-2,4-7,10-16,19-21H,3,8-9,17-18,22H2 |
| InChIK | KBPHCWHNFVWUFS-UHFFFAOYSA-N |
| TotalMolweight | 520.655 |
| Molweight | 520.655 |
| MonoisotopicMass | 520.193296 |
| CLogP | 5.0161 |
| CLogS | -6.653 |
| H Acceptors | 6 |
| TotalSurfaceArea | 399.28 |
| Relative PSA | 0.18391 |
| PolarSurfaceArea | 85.02 |
| Druglikeness | 4.043 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (5Z)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one | 2 - (5Z)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
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