N-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]adamantane-1-carboxamide
Formula:C25H33N3OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
N-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]adamantane-1-carboxamide is a drug-like molecule.
| MolName | N-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]adamantane-1-carboxamide |
| MolecularFormula | C25H33N3OS |
| Smiles | O=C(C1(CC(C2)C3)CC3CC2C1)NC(N1CCN(C/C=C/c2ccccc2)CC1)=S |
| InChI | InChI=1S/C25H33N3OS/c29-23(25-16-20-13-21(17-25)15-22(14-20)18-25)26-24(30)28-11-9-27(10-12-28)8-4-7-19-5-2-1-3-6-19/h1-7,20-22H,8-18H2,(H,26,29,30) |
| InChIK | BTAJNLIEGSIGIW-UHFFFAOYSA-N |
| TotalMolweight | 423.623 |
| Molweight | 423.623 |
| MonoisotopicMass | 423.234432 |
| CLogP | 4.2583 |
| CLogS | -4.198 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 327.55 |
| Relative PSA | 0.18196 |
| PolarSurfaceArea | 67.67 |
| Druglikeness | 7.3885 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 6 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 17 |
| Symmetricatoms | 10 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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