BVY
Summary
| Name: | (3aS,4S,6aR)-4-(5-{1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one |
| Formula: | C19 H24 F N5 O S |
| Formal charge: | 0 |
| Formula weight: | 389.49 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3aS,4S,6aR)-4-(5-{1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one |
| OpenEye OEToolkits | 2.0.6 | (3~{a}~{S},4~{S},6~{a}~{R})-4-[5-[1-[(3-fluorophenyl)methyl]-1,2,3-triazol-4-yl]pentyl]-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2(NC1CSC(C1N2)CCCCCc4cn(Cc3cccc(c3)F)nn4)=O |
| InChI | InChI | 1.03 | InChI=1S/C19H24FN5OS/c20-14-6-4-5-13(9-14)10-25-11-15(23-24-25)7-2-1-3-8-17-18-16(12-27-17)21-19(26)22-18/h4-6,9,11,16-18H,1-3,7-8,10,12H2,(H2,21,22,26)/t16-,17-,18-/m0/s1 |
| InChIKey | InChI | 1.03 | RJRZSEAZACQQJO-BZSNNMDCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1cccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)c1 |
| SMILES | CACTVS | 3.385 | Fc1cccc(Cn2cc(CCCCC[CH]3SC[CH]4NC(=O)N[CH]34)nn2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)F)Cn2cc(nn2)CCCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)F)Cn2cc(nn2)CCCCCC3C4C(CS3)NC(=O)N4 |
