DT8
Summary
| Name: | N-((1R,2S,5S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)-5-(DIMETHYLCARBAMOYL)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE |
| Synonyms: | (1S,2R,4S)-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-4-(N,N-DIMETHYLCARBAMOYL)-N2-[(5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL]-1,2-CYCLOHEXANEDIAMINE |
| Formula: | C26 H31 Cl N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 543.081 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1R,2S,5S)-2-{[(5-chloro-1H-indol-2-yl)carbonyl]amino}-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide |
| OpenEye OEToolkits | 1.5.0 | (5R)-N-[(1R,2S,5S)-2-[(5-chloro-1H-indol-2-yl)carbonylamino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Clc1cc2cc(nc2cc1)C(=O)NC5CCC(C(=O)N(C)C)CC5NC(=O)c3nc4c(s3)CN(CC4)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CN1CCc2nc(sc2C1)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)c4[nH]c5ccc(Cl)cc5c4)C(=O)N(C)C |
| SMILES | CACTVS | 3.341 | CN1CCc2nc(sc2C1)C(=O)N[CH]3C[CH](CC[CH]3NC(=O)c4[nH]c5ccc(Cl)cc5c4)C(=O)N(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[N@@]1CCc2c(sc(n2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C(=O)N(C)C)C1 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CN1CCc2c(sc(n2)C(=O)NC3CC(CCC3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C(=O)N(C)C)C1 |
| InChI | InChI | 1.03 | InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1 |
| InChIKey | InChI | 1.03 | SZBHQQIIGORYND-ADLFWFRXSA-N |
