(2Z)-2-[[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
Formula:C30H25N5O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2Z)-2-[[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is not a drug-like molecule.
| MolName | (2Z)-2-[[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one |
| MolecularFormula | C30H25N5O3S2 |
| Smiles | O=C(/C(/S1)=C/c2cn(-c3ccccc3)nc2-c2cccc(S(N3CCCCC3)(=O)=O)c2)n2c1nc1c2cccc1 |
| InChI | InChI=1S/C30H25N5O3S2/c36-29-27(39-30-31-25-14-5-6-15-26(25)35(29)30)19-22-20-34(23-11-3-1-4-12-23)32-28(22)21-10-9-13-24(18-21)40(37,38)33-16-7-2-8-17-33/h1,3-6,9-15,18-20H,2,7-8,16-17H2 |
| InChIK | REGKEOAJQRSPRD-UHFFFAOYSA-N |
| TotalMolweight | 567.693 |
| Molweight | 567.693 |
| MonoisotopicMass | 567.13988 |
| CLogP | 4.632 |
| CLogS | -5.743 |
| H Acceptors | 8 |
| TotalSurfaceArea | 403.69 |
| Relative PSA | 0.2436 |
| PolarSurfaceArea | 123.77 |
| Druglikeness | 1.7297 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 7 |
| Small Rings | 7 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 26 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - (2Z)-2-[[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one | 2 - (2Z)-2-[[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
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