A4R
Summary
| Name: | N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-2-yl)propyl]cyclopentanecarboxamide |
| Formula: | C26 H39 N5 O S |
| Formal charge: | 0 |
| Formula weight: | 469.686 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-2-yl)propyl]cyclopentanecarboxamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(1~{S})-3-[(1~{S},5~{R})-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-yl-propyl]cyclopentanecarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cc1nnc(n1C2CC3CCC(C2)N3CCC(NC(=O)C4CCCC4)c5cccs5)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C26H39N5OS/c1-17(2)25-29-28-18(3)31(25)22-15-20-10-11-21(16-22)30(20)13-12-23(24-9-6-14-33-24)27-26(32)19-7-4-5-8-19/h6,9,14,17,19-23H,4-5,7-8,10-13,15-16H2,1-3H3,(H,27,32)/t20-,21+,22-,23-/m0/s1 |
| InChIKey | InChI | 1.03 | FKHCEPANSGYZPM-BJESRGMDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1nnc(C)n1[C@H]2C[C@@H]3CC[C@H](C2)N3CC[C@H](NC(=O)C4CCCC4)c5sccc5 |
| SMILES | CACTVS | 3.385 | CC(C)c1nnc(C)n1[CH]2C[CH]3CC[CH](C2)N3CC[CH](NC(=O)C4CCCC4)c5sccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1nnc(n1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](c4cccs4)NC(=O)C5CCCC5)C(C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1nnc(n1C2CC3CCC(C2)N3CCC(c4cccs4)NC(=O)C5CCCC5)C(C)C |
