(5Z)-2-(4-benzylpiperazin-1-yl)-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one
Formula:C37H33N5O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-2-(4-benzylpiperazin-1-yl)-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one is not a drug-like molecule.
| MolName | (5Z)-2-(4-benzylpiperazin-1-yl)-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one |
| MolecularFormula | C37H33N5O2S |
| Smiles | O=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C\c1cn(-c2ccccc2)nc1-c(cc1)ccc1OCc1ccccc1 |
| InChI | InChI=1S/C37H33N5O2S/c43-36-34(45-37(38-36)41-22-20-40(21-23-41)25-28-10-4-1-5-11-28)24-31-26-42(32-14-8-3-9-15-32)39-35(31)30-16-18-33(19-17-30)44-27-29-12-6-2-7-13-29/h1-19,24,26H,20-23,25,27H2 |
| InChIK | YIYFIHIEUGSGDH-UHFFFAOYSA-N |
| TotalMolweight | 611.768 |
| Molweight | 611.768 |
| MonoisotopicMass | 611.235495 |
| CLogP | 5.3796 |
| CLogS | -6.589 |
| H Acceptors | 7 |
| TotalSurfaceArea | 469.34 |
| Relative PSA | 0.16402 |
| PolarSurfaceArea | 88.26 |
| Druglikeness | 8.4106 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 45 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 8 |
| Rings Closures | 7 |
| Small Rings | 7 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 29 |
| Sp3Atoms | 9 |
| Symmetricatoms | 10 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 2 |
| StereoCon |
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1 - (5Z)-2-(4-benzylpiperazin-1-yl)-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one | 2 - (5Z)-2-(4-benzylpiperazin-1-yl)-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one
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