(5E)-2-(4-benzylpiperazin-1-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
Formula:C28H27N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-2-(4-benzylpiperazin-1-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one is a drug-like molecule.
| MolName | (5E)-2-(4-benzylpiperazin-1-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one |
| MolecularFormula | C28H27N3O2S |
| Smiles | O=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C/c(cc1)ccc1OCc1ccccc1 |
| InChI | InChI=1S/C28H27N3O2S/c32-27-26(19-22-11-13-25(14-12-22)33-21-24-9-5-2-6-10-24)34-28(29-27)31-17-15-30(16-18-31)20-23-7-3-1-4-8-23/h1-14,19H,15-18,20-21H2 |
| InChIK | NNFBVPZALIRGAR-UHFFFAOYSA-N |
| TotalMolweight | 469.607 |
| Molweight | 469.607 |
| MonoisotopicMass | 469.182397 |
| CLogP | 4.4606 |
| CLogS | -5.076 |
| H Acceptors | 5 |
| TotalSurfaceArea | 361.86 |
| Relative PSA | 0.16343 |
| PolarSurfaceArea | 70.44 |
| Druglikeness | 6.8438 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.67647 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 9 |
| Symmetricatoms | 8 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 2 |
| StereoCon |
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1 - (5E)-2-(4-benzylpiperazin-1-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one | 2 - (5E)-2-(4-benzylpiperazin-1-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
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