2-[4-chloro-6-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
Formula:C29H37N6O2ClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-[4-chloro-6-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone is not a drug-like molecule.
| MolName | 2-[4-chloro-6-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone |
| MolecularFormula | C29H37N6O2ClS |
| Smiles | O=C(CSc1nc(N(CC2)CCN2C(C2CCCC2)=O)cc(Cl)n1)N1CCN(C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C29H37ClN6O2S/c30-25-21-26(34-17-19-36(20-18-34)28(38)24-10-4-5-11-24)32-29(31-25)39-22-27(37)35-15-13-33(14-16-35)12-6-9-23-7-2-1-3-8-23/h1-3,6-9,21,24H,4-5,10-20,22H2 |
| InChIK | KUVQPRUKJYQMDS-UHFFFAOYSA-N |
| TotalMolweight | 569.172 |
| Molweight | 569.172 |
| MonoisotopicMass | 568.238721 |
| CLogP | 4.4063 |
| CLogS | -3.942 |
| H Acceptors | 8 |
| TotalSurfaceArea | 431.29 |
| Relative PSA | 0.18482 |
| PolarSurfaceArea | 98.18 |
| Druglikeness | 6.3024 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64103 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 17 |
| Symmetricatoms | 8 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-[4-chloro-6-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone | 2 - 2-[4-chloro-6-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
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