3-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide
Formula:C32H33N6OClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
3-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide is not a drug-like molecule.
| MolName | 3-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide |
| MolecularFormula | C32H33N6OClS |
| Smiles | O=C(c1cccc(CSc2nc(N3CCN(C/C=C/c4ccccc4)CC3)cc(Cl)n2)c1)NCCc1ncccc1 |
| InChI | InChI=1S/C32H33ClN6OS/c33-29-23-30(39-20-18-38(19-21-39)17-7-11-25-8-2-1-3-9-25)37-32(36-29)41-24-26-10-6-12-27(22-26)31(40)35-16-14-28-13-4-5-15-34-28/h1-13,15,22-23H,14,16-21,24H2,(H,35,40) |
| InChIK | NHHZWKPUDUSUEB-UHFFFAOYSA-N |
| TotalMolweight | 585.174 |
| Molweight | 585.174 |
| MonoisotopicMass | 584.212506 |
| CLogP | 5.6525 |
| CLogS | -5.948 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 454.62 |
| Relative PSA | 0.18037 |
| PolarSurfaceArea | 99.55 |
| Druglikeness | 7.0819 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65854 |
| Fragments | 1 |
| Non HAtoms | 41 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 11 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 3-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide | 2 - 3-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide
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