4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
Formula:C33H34N5OClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide is not a drug-like molecule.
| MolName | 4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide |
| MolecularFormula | C33H34N5OClS |
| Smiles | O=C(c1ccc(CSc2nc(N3CCN(C/C=C/c4ccccc4)CC3)cc(Cl)n2)cc1)NCCc1ccccc1 |
| InChI | InChI=1S/C33H34ClN5OS/c34-30-24-31(39-22-20-38(21-23-39)19-7-12-26-8-3-1-4-9-26)37-33(36-30)41-25-28-13-15-29(16-14-28)32(40)35-18-17-27-10-5-2-6-11-27/h1-16,24H,17-23,25H2,(H,35,40) |
| InChIK | HPWHYDJJJXRNJI-UHFFFAOYSA-N |
| TotalMolweight | 584.186 |
| Molweight | 584.186 |
| MonoisotopicMass | 583.217257 |
| CLogP | 6.5994 |
| CLogS | -6.719 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 455.86 |
| Relative PSA | 0.15582 |
| PolarSurfaceArea | 86.66 |
| Druglikeness | 7.0819 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68293 |
| Fragments | 1 |
| Non HAtoms | 41 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 11 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 10 |
| Symmetricatoms | 8 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide | 2 - 4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
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