(Z)-1-(4-chlorophenyl)-N-[4-(3-piperidin-1-ylsulfonylpyridin-1-ium-4-yl)piperazin-1-yl]methanimine
Formula:C21H27N5O2ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-1-(4-chlorophenyl)-N-[4-(3-piperidin-1-ylsulfonylpyridin-1-ium-4-yl)piperazin-1-yl]methanimine is a drug-like molecule.
| MolName | (Z)-1-(4-chlorophenyl)-N-[4-(3-piperidin-1-ylsulfonylpyridin-1-ium-4-yl)piperazin-1-yl]methanimine |
| MolecularFormula | C21H27N5O2ClS |
| Smiles | O=S(c(c[nH+]cc1)c1N(CC1)CCN1/N=C\c(cc1)ccc1Cl)(N1CCCCC1)=O |
| InChI | InChI=1S/C21H26ClN5O2S/c22-19-6-4-18(5-7-19)16-24-26-14-12-25(13-15-26)20-8-9-23-17-21(20)30(28,29)27-10-2-1-3-11-27/h4-9,16-17H,1-3,10-15H2/p+1 |
| InChIK | FVDSBZKYCLKCDM-UHFFFAOYSA-O |
| TotalMolweight | 448.997 |
| Molweight | 448.997 |
| MonoisotopicMass | 448.157397 |
| CLogP | 0.9302 |
| CLogS | -3.214 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 317.31 |
| Relative PSA | 0.15991 |
| PolarSurfaceArea | 78.74 |
| Druglikeness | 4.8531 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 12 |
| Symmetricatoms | 7 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (Z)-1-(4-chlorophenyl)-N-[4-(3-piperidin-1-ylsulfonylpyridin-1-ium-4-yl)piperazin-1-yl]methanimine | 2 - (Z)-1-(4-chlorophenyl)-N-[4-(3-piperidin-1-ylsulfonylpyridin-1-ium-4-yl)piperazin-1-yl]methanimine
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