1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-furan-3-ylmethylideneamino]triazole-4-carboxamide
Formula:C23H25N9O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-furan-3-ylmethylideneamino]triazole-4-carboxamide is not a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-furan-3-ylmethylideneamino]triazole-4-carboxamide |
| MolecularFormula | C23H25N9O3 |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c2cocc2)=O)c1CN1CCC(Cc2ccccc2)CC1 |
| InChI | InChI=1S/C23H25N9O3/c24-21-22(29-35-28-21)32-19(20(26-30-32)23(33)27-25-13-18-8-11-34-15-18)14-31-9-6-17(7-10-31)12-16-4-2-1-3-5-16/h1-5,8,11,13,15,17H,6-7,9-10,12,14H2,(H2,24,28)(H,27,33) |
| InChIK | IUEZFLABKDDBBH-UHFFFAOYSA-N |
| TotalMolweight | 475.511 |
| Molweight | 475.511 |
| MonoisotopicMass | 475.208036 |
| CLogP | 3.3512 |
| CLogS | -2.875 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 370.51 |
| Relative PSA | 0.36112 |
| PolarSurfaceArea | 153.49 |
| Druglikeness | 5.0928 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54286 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 5 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-furan-3-ylmethylideneamino]triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-furan-3-ylmethylideneamino]triazole-4-carboxamide
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