A1EPK
Summary
| Name: | 4-[(3~{R},5~{S})-3,5-dimethylpiperidin-1-yl]sulfonyl-~{N}'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide |
| Formula: | C22 H26 N4 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 458.597 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[(3~{R},5~{S})-3,5-dimethylpiperidin-1-yl]sulfonyl-~{N}'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H26N4O3S2/c1-14-11-15(2)13-26(12-14)31(28,29)18-9-7-17(8-10-18)21(27)24-25-22-23-20-16(3)5-4-6-19(20)30-22/h4-10,14-15H,11-13H2,1-3H3,(H,23,25)(H,24,27)/t14-,15+ |
| InChIKey | InChI | 1.06 | LBTRDZPKEWBWFH-GASCZTMLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1C[C@H](C)CN(C1)[S](=O)(=O)c2ccc(cc2)C(=O)NNc3sc4cccc(C)c4n3 |
| SMILES | CACTVS | 3.385 | C[CH]1C[CH](C)CN(C1)[S](=O)(=O)c2ccc(cc2)C(=O)NNc3sc4cccc(C)c4n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cccc2c1nc(s2)NNC(=O)c3ccc(cc3)S(=O)(=O)N4C[C@@H](C[C@@H](C4)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cccc2c1nc(s2)NNC(=O)c3ccc(cc3)S(=O)(=O)N4CC(CC(C4)C)C |
