B18
Summary
| Name: | (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE |
| Formula: | C21 H24 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 440.519 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4R)-N-(4-{[2-(dimethylamino)ethyl]carbamoyl}-1,3-thiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydro-1H-beta-carboline-6-carboxamide |
| OpenEye OEToolkits | 1.5.0 | (4R)-N-[4-(2-dimethylaminoethylcarbamoyl)-1,3-thiazol-2-yl]-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(Nc1nc(C(=O)NCCN(C)C)cs1)c4ccc3nc2C(=O)NCC(c2c3c4)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H]1CNC(=O)c2[nH]c3ccc(cc3c12)C(=O)Nc4scc(n4)C(=O)NCCN(C)C |
| SMILES | CACTVS | 3.341 | C[CH]1CNC(=O)c2[nH]c3ccc(cc3c12)C(=O)Nc4scc(n4)C(=O)NCCN(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]1CNC(=O)c2c1c3cc(ccc3[nH]2)C(=O)Nc4nc(cs4)C(=O)NCCN(C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1CNC(=O)c2c1c3cc(ccc3[nH]2)C(=O)Nc4nc(cs4)C(=O)NCCN(C)C |
| InChI | InChI | 1.03 | InChI=1S/C21H24N6O3S/c1-11-9-23-20(30)17-16(11)13-8-12(4-5-14(13)24-17)18(28)26-21-25-15(10-31-21)19(29)22-6-7-27(2)3/h4-5,8,10-11,24H,6-7,9H2,1-3H3,(H,22,29)(H,23,30)(H,25,26,28)/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | QWFFPYQWUWLDBV-NSHDSACASA-N |
