2-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
Formula:C24H30N5OClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone is a drug-like molecule.
| MolName | 2-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone |
| MolecularFormula | C24H30N5OClS |
| Smiles | O=C(CSc1nc(N2CCCCC2)cc(Cl)n1)N1CCN(C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C24H30ClN5OS/c25-21-18-22(29-12-5-2-6-13-29)27-24(26-21)32-19-23(31)30-16-14-28(15-17-30)11-7-10-20-8-3-1-4-9-20/h1,3-4,7-10,18H,2,5-6,11-17,19H2 |
| InChIK | BPUPAWHDPQUBCE-UHFFFAOYSA-N |
| TotalMolweight | 472.055 |
| Molweight | 472.055 |
| MonoisotopicMass | 471.185957 |
| CLogP | 4.4021 |
| CLogS | -3.991 |
| H Acceptors | 6 |
| TotalSurfaceArea | 362.96 |
| Relative PSA | 0.1739 |
| PolarSurfaceArea | 77.87 |
| Druglikeness | 6.3998 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 13 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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