QG7
Summary
| Name: | N-(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide |
| Formula: | C24 H32 N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 468.615 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide |
| OpenEye OEToolkits | 2.0.7 | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C12C(NC(=O)N1)CSC2CCCCC(NCCN(Cc3ncccc3)Cc4ccccn4)=O |
| InChI | InChI | 1.03 | InChI=1S/C24H32N6O2S/c31-22(10-2-1-9-21-23-20(17-33-21)28-24(32)29-23)27-13-14-30(15-18-7-3-5-11-25-18)16-19-8-4-6-12-26-19/h3-8,11-12,20-21,23H,1-2,9-10,13-17H2,(H,27,31)(H2,28,29,32)/t20-,21-,23-/m0/s1 |
| InChIKey | InChI | 1.03 | GXLJCVSDSFWSLD-FUDKSRODSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(Cc3ccccn3)Cc4ccccn4 |
| SMILES | CACTVS | 3.385 | O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN(Cc3ccccn3)Cc4ccccn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccnc(c1)CN(CCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)Cc4ccccn4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccnc(c1)CN(CCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)Cc4ccccn4 |
