N-[3-[(E)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide
Formula:C22H24N6O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[3-[(E)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide is a drug-like molecule.
| MolName | N-[3-[(E)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide |
| MolecularFormula | C22H24N6O2S |
| Smiles | Cc1cc(/C=N/NC(CSc2nc(C)cc(C)n2)=O)c(C)n1NC(c1ccccc1)=O |
| InChI | InChI=1S/C22H24N6O2S/c1-14-10-15(2)25-22(24-14)31-13-20(29)26-23-12-19-11-16(3)28(17(19)4)27-21(30)18-8-6-5-7-9-18/h5-12H,13H2,1-4H3,(H,26,29)(H,27,30) |
| InChIK | LKVBHIVKYPGXTB-UHFFFAOYSA-N |
| TotalMolweight | 436.539 |
| Molweight | 436.539 |
| MonoisotopicMass | 436.168144 |
| CLogP | 3.6495 |
| CLogS | -7.113 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 342.97 |
| Relative PSA | 0.31143 |
| PolarSurfaceArea | 126.57 |
| Druglikeness | 5.9226 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - N-[3-[(E)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide | 2 - N-[3-[(E)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide
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