(E)-N-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide
Formula:C22H23N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-N-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide |
| MolecularFormula | C22H23N3O3S |
| Smiles | O=C(/C=C/c1ccccc1)NC(N1CCN(Cc(cc2)cc3c2OCO3)CC1)=S |
| InChI | InChI=1S/C22H23N3O3S/c26-21(9-7-17-4-2-1-3-5-17)23-22(29)25-12-10-24(11-13-25)15-18-6-8-19-20(14-18)28-16-27-19/h1-9,14H,10-13,15-16H2,(H,23,26,29) |
| InChIK | RVPXRVJRSLINHQ-UHFFFAOYSA-N |
| TotalMolweight | 409.509 |
| Molweight | 409.509 |
| MonoisotopicMass | 409.146012 |
| CLogP | 3.4844 |
| CLogS | -3.777 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 317.6 |
| Relative PSA | 0.25063 |
| PolarSurfaceArea | 86.13 |
| Druglikeness | 4.3683 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-N-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide | 2 - (E)-N-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide
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