YOD
Summary
| Name: | (1R,3S,5S,7S)-N-[(1r,4R)-4-aminocyclohexyl]-3-[(methylsulfanyl)methyl]-5-phenyladamantane-1-carboxamide |
| Formula: | C25 H36 N2 O S |
| Formal charge: | 0 |
| Formula weight: | 412.631 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,3S,5S,7S)-N-[(1r,4R)-4-aminocyclohexyl]-3-[(methylsulfanyl)methyl]-5-phenyladamantane-1-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (1~{R},3~{S},5~{S},7~{S})-~{N}-(4-azanylcyclohexyl)-3-(methylsulfanylmethyl)-5-phenyl-adamantane-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1CCC(N)CC1)C12CC3CC(CC(CSC)(C3)C1)(C2)c1ccccc1 |
| InChI | InChI | 1.03 | InChI=1S/C25H36N2OS/c1-29-17-23-11-18-12-24(14-23,19-5-3-2-4-6-19)16-25(13-18,15-23)22(28)27-21-9-7-20(26)8-10-21/h2-6,18,20-21H,7-17,26H2,1H3,(H,27,28)/t18-,20-,21-,23-,24+,25-/m0/s1 |
| InChIKey | InChI | 1.03 | DETLZYCOWYAPEH-ONOIFOFISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSC[C@]12C[C@@H]3C[C@](C1)(C[C@@](C3)(C2)c4ccccc4)C(=O)N[C@H]5CC[C@H](N)CC5 |
| SMILES | CACTVS | 3.385 | CSC[C]12C[CH]3C[C](C1)(C[C](C3)(C2)c4ccccc4)C(=O)N[CH]5CC[CH](N)CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CSC[C@@]12C[C@H]3C[C@@](C1)(C[C@](C3)(C2)C(=O)NC4CCC(CC4)N)c5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CSCC12CC3CC(C1)(CC(C3)(C2)C(=O)NC4CCC(CC4)N)c5ccccc5 |
