36F
Summary
Name: | 5-methyl-3-[4-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)butyl]-1,3-benzoxazol-2(3H)-one |
Formula: | C24 H32 N6 O3 S |
Formal charge: | 0 |
Formula weight: | 484.614 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 5-methyl-3-[4-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)butyl]-1,3-benzoxazol-2(3H)-one |
OpenEye OEToolkits | 1.7.6 | 3-[4-[4-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl]-1,2,3-triazol-1-yl]butyl]-5-methyl-1,3-benzoxazol-2-one |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C1NC2C(SCC2N1)CCCCCc3nnn(c3)CCCCN4c5cc(ccc5OC4=O)C |
InChI | InChI | 1.03 | InChI=1S/C24H32N6O3S/c1-16-9-10-20-19(13-16)30(24(32)33-20)12-6-5-11-29-14-17(27-28-29)7-3-2-4-8-21-22-18(15-34-21)25-23(31)26-22/h9-10,13-14,18,21-22H,2-8,11-12,15H2,1H3,(H2,25,26,31)/t18-,21-,22-/m0/s1 |
InChIKey | InChI | 1.03 | LIWDYWLHGFRYPL-NYVOZVTQSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | Cc1ccc2OC(=O)N(CCCCn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)c2c1 |
SMILES | CACTVS | 3.370 | Cc1ccc2OC(=O)N(CCCCn3cc(CCCCC[CH]4SC[CH]5NC(=O)N[CH]45)nn3)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ccc2c(c1)N(C(=O)O2)CCCCn3cc(nn3)CCCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5 |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc2c(c1)N(C(=O)O2)CCCCn3cc(nn3)CCCCCC4C5C(CS4)NC(=O)N5 |