[2-[(Z)-piperidin-1-yliminomethyl]-1-benzothiophen-3-yl] benzoate
Formula:C21H20N2O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-piperidin-1-yliminomethyl]-1-benzothiophen-3-yl] benzoate is not a drug-like molecule.
| MolName | [2-[(Z)-piperidin-1-yliminomethyl]-1-benzothiophen-3-yl] benzoate |
| MolecularFormula | C21H20N2O2S |
| Smiles | O=C(c1ccccc1)Oc1c(/C=N\N2CCCCC2)sc2c1cccc2 |
| InChI | InChI=1S/C21H20N2O2S/c24-21(16-9-3-1-4-10-16)25-20-17-11-5-6-12-18(17)26-19(20)15-22-23-13-7-2-8-14-23/h1,3-6,9-12,15H,2,7-8,13-14H2 |
| InChIK | NBOUYAASMLELSF-UHFFFAOYSA-N |
| TotalMolweight | 364.468 |
| Molweight | 364.468 |
| MonoisotopicMass | 364.124548 |
| CLogP | 5.0072 |
| CLogS | -5.539 |
| H Acceptors | 4 |
| TotalSurfaceArea | 281.67 |
| Relative PSA | 0.20755 |
| PolarSurfaceArea | 70.14 |
| Druglikeness | 2.433 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| StereoCon |
Click to Load Molecule:
1 - [2-[(Z)-piperidin-1-yliminomethyl]-1-benzothiophen-3-yl] benzoate | 2 - [2-[(Z)-piperidin-1-yliminomethyl]-1-benzothiophen-3-yl] benzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off