N-benzyl-2-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Formula:C25H24N2O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-benzyl-2-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is not a drug-like molecule.
| MolName | N-benzyl-2-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
| MolecularFormula | C25H24N2O3S |
| Smiles | O=C(c1c(/N=C\c(cc2)cc3c2OCCO3)sc2c1CCCC2)NCc1ccccc1 |
| InChI | InChI=1S/C25H24N2O3S/c28-24(26-15-17-6-2-1-3-7-17)23-19-8-4-5-9-22(19)31-25(23)27-16-18-10-11-20-21(14-18)30-13-12-29-20/h1-3,6-7,10-11,14,16H,4-5,8-9,12-13,15H2,(H,26,28) |
| InChIK | MUQBGVONZVWWRL-UHFFFAOYSA-N |
| TotalMolweight | 432.543 |
| Molweight | 432.543 |
| MonoisotopicMass | 432.150763 |
| CLogP | 5.0821 |
| CLogS | -5.92 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 332.01 |
| Relative PSA | 0.23002 |
| PolarSurfaceArea | 88.16 |
| Druglikeness | -7.2481 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-benzyl-2-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | 2 - N-benzyl-2-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
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