36F

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

Created: 2012-01-20
Last modified:  2012-01-20

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count3
Bond Count70
Aromatic Bond Count11
2D diagram of 36F
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Chemical Component Summary

Name5-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
Systematic Name (OpenEye OEToolkits)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
FormulaC24 H32 N6 O3 S
Molecular Weight484.614
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C1NC2C(SCC2N1)CCCCCc3nnn(c3)CCCCN4c5cc(ccc5OC4=O)C
SMILESCACTVS3.370Cc1ccc2OC(=O)N(CCCCn3cc(CCCCC[CH]4SC[CH]5NC(=O)N[CH]45)nn3)c2c1
SMILESOpenEye OEToolkits1.7.6Cc1ccc2c(c1)N(C(=O)O2)CCCCn3cc(nn3)CCCCCC4C5C(CS4)NC(=O)N5
Canonical SMILESCACTVS3.370 Cc1ccc2OC(=O)N(CCCCn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)c2c1
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1ccc2c(c1)N(C(=O)O2)CCCCn3cc(nn3)CCCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5
InChIInChI1.03 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
InChIKeyInChI1.03 LIWDYWLHGFRYPL-NYVOZVTQSA-N

Related Resource References

Resource NameReference
PubChem 56947167
ChEMBL CHEMBL3640001