N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
Formula:C22H25N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide is a drug-like molecule.
| MolName | N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide |
| MolecularFormula | C22H25N3O2S |
| Smiles | S=C(Nc(cc1)cc2c1OCCO2)N1CCN(C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C22H25N3O2S/c28-22(23-19-8-9-20-21(17-19)27-16-15-26-20)25-13-11-24(12-14-25)10-4-7-18-5-2-1-3-6-18/h1-9,17H,10-16H2,(H,23,28) |
| InChIK | QQRKVAJZZANPHO-UHFFFAOYSA-N |
| TotalMolweight | 395.525 |
| Molweight | 395.525 |
| MonoisotopicMass | 395.166747 |
| CLogP | 3.992 |
| CLogS | -3.45 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 313.61 |
| Relative PSA | 0.21224 |
| PolarSurfaceArea | 69.06 |
| Druglikeness | -1.6471 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.67857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide | 2 - N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
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