Q9A
Summary
| Name: | N-{5-[(3S)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide |
| Formula: | C12 H16 N8 O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 368.438 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{5-[(3S)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[5-[[(3~{S})-1-(5-acetamido-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2C(CN(c1nnc(NC(C)=O)s1)C2)Nc3nnc(NC(C)=O)s3 |
| InChI | InChI | 1.03 | InChI=1S/C12H16N8O2S2/c1-6(21)13-9-16-17-11(23-9)15-8-3-4-20(5-8)12-19-18-10(24-12)14-7(2)22/h8H,3-5H2,1-2H3,(H,15,17)(H,13,16,21)(H,14,18,22)/t8-/m0/s1 |
| InChIKey | InChI | 1.03 | YVDVVIJXVARLFM-QMMMGPOBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)Nc1sc(N[C@H]2CCN(C2)c3sc(NC(C)=O)nn3)nn1 |
| SMILES | CACTVS | 3.385 | CC(=O)Nc1sc(N[CH]2CCN(C2)c3sc(NC(C)=O)nn3)nn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)Nc1nnc(s1)N[C@H]2CCN(C2)c3nnc(s3)NC(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)Nc1nnc(s1)NC2CCN(C2)c3nnc(s3)NC(=O)C |
