0K0
Summary
| Name: | 3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide |
| Formula: | C18 H24 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 404.487 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide |
| OpenEye OEToolkits | 1.7.6 | 3-azanyl-6-[3-(methylsulfonylamino)phenyl]-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(Nc1cccc(c1)c3nc(C(=O)NCC2CCNCC2)c(nc3)N)C |
| InChI | InChI | 1.03 | InChI=1S/C18H24N6O3S/c1-28(26,27)24-14-4-2-3-13(9-14)15-11-21-17(19)16(23-15)18(25)22-10-12-5-7-20-8-6-12/h2-4,9,11-12,20,24H,5-8,10H2,1H3,(H2,19,21)(H,22,25) |
| InChIKey | InChI | 1.03 | UCJDFWBCXROCMH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[S](=O)(=O)Nc1cccc(c1)c2cnc(N)c(n2)C(=O)NCC3CCNCC3 |
| SMILES | CACTVS | 3.370 | C[S](=O)(=O)Nc1cccc(c1)c2cnc(N)c(n2)C(=O)NCC3CCNCC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CS(=O)(=O)Nc1cccc(c1)c2cnc(c(n2)C(=O)NCC3CCNCC3)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CS(=O)(=O)Nc1cccc(c1)c2cnc(c(n2)C(=O)NCC3CCNCC3)N |
