2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
Formula:C18H23N4OClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide is a drug-like molecule.
| MolName | 2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide |
| MolecularFormula | C18H23N4OClS |
| Smiles | O=C(C[NH+]1CC[NH+](Cc(cc2)ccc2Cl)CC1)N/N=C\c1cccs1 |
| InChI | InChI=1S/C18H21ClN4OS/c19-16-5-3-15(4-6-16)13-22-7-9-23(10-8-22)14-18(24)21-20-12-17-2-1-11-25-17/h1-6,11-12H,7-10,13-14H2,(H,21,24)/p+2 |
| InChIK | BKIPBAVVQAIHHA-UHFFFAOYSA-P |
| TotalMolweight | 378.927 |
| Molweight | 378.927 |
| MonoisotopicMass | 378.128108 |
| CLogP | -1.199 |
| CLogS | -3.312 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 316.09 |
| Relative PSA | 0.28963 |
| PolarSurfaceArea | 78.58 |
| Druglikeness | 5.7283 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.72 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 2 |
| AlkylAmines | 2 |
| BasicNitrogens | 2 |
| StereoCon |
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1 - 2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide | 2 - 2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
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