(5Z)-2-(4-benzylpiperidin-1-yl)-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one
Formula:C38H34N4O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-2-(4-benzylpiperidin-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-benzylpiperidin-1-yl)-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one |
| MolecularFormula | C38H34N4O2S |
| Smiles | O=C1N=C(N2CCC(Cc3ccccc3)CC2)S/C1=C\c1cn(-c2ccccc2)nc1-c(cc1)ccc1OCc1ccccc1 |
| InChI | InChI=1S/C38H34N4O2S/c43-37-35(45-38(39-37)41-22-20-29(21-23-41)24-28-10-4-1-5-11-28)25-32-26-42(33-14-8-3-9-15-33)40-36(32)31-16-18-34(19-17-31)44-27-30-12-6-2-7-13-30/h1-19,25-26,29H,20-24,27H2 |
| InChIK | NWWUYIBNCSYZTI-UHFFFAOYSA-N |
| TotalMolweight | 610.78 |
| Molweight | 610.78 |
| MonoisotopicMass | 610.240246 |
| CLogP | 6.7273 |
| CLogS | -7.948 |
| H Acceptors | 6 |
| TotalSurfaceArea | 471.54 |
| Relative PSA | 0.15572 |
| PolarSurfaceArea | 85.02 |
| Druglikeness | 7.2917 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 45 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 8 |
| Rings Closures | 7 |
| Small Rings | 7 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 29 |
| Sp3Atoms | 9 |
| Symmetricatoms | 10 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (5Z)-2-(4-benzylpiperidin-1-yl)-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one | 2 - (5Z)-2-(4-benzylpiperidin-1-yl)-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off