B4V
Summary
| Name: | 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)-1H-1,2,3-triazole-4-carboxamide |
| Formula: | C21 H22 N10 O3 S |
| Formal charge: | 0 |
| Formula weight: | 494.53 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)-1H-1,2,3-triazole-4-carboxamide |
| OpenEye OEToolkits | 2.0.6 | 1-(4-azanyl-1,2,5-oxadiazol-3-yl)-5-methyl-~{N}-[[3-[(5-methyl-6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-1,2,3-triazole-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c15CN(CCc1nc(NC(c4cccc(CNC(c2c(C)n(nn2)c3nonc3N)=O)c4)=O)s5)C |
| InChI | InChI | 1.03 | InChI=1S/C21H22N10O3S/c1-11-16(26-29-31(11)18-17(22)27-34-28-18)20(33)23-9-12-4-3-5-13(8-12)19(32)25-21-24-14-6-7-30(2)10-15(14)35-21/h3-5,8H,6-7,9-10H2,1-2H3,(H2,22,27)(H,23,33)(H,24,25,32) |
| InChIKey | InChI | 1.03 | UWMBHECVAPWYPU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4nnn(c4C)c5nonc5N)c3)sc2C1 |
| SMILES | CACTVS | 3.385 | CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4nnn(c4C)c5nonc5N)c3)sc2C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(nnn1c2c(non2)N)C(=O)NCc3cccc(c3)C(=O)Nc4nc5c(s4)CN(CC5)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(nnn1c2c(non2)N)C(=O)NCc3cccc(c3)C(=O)Nc4nc5c(s4)CN(CC5)C |
