3SE

4,4,4-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one

Created:2011-07-20
Last modified:  2011-07-20

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Chemical Details

Formal Charge0
Atom Count39
Chiral Atom Count0
Bond Count41
Aromatic Bond Count10
2D diagram of 3SE

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Chemical Component Summary

Name4,4,4-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one
Systematic Name (OpenEye OEToolkits)4,4,4-tris(fluoranyl)-1-[4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
FormulaC14 H15 F3 N4 O2 S
Molecular Weight360.355
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)CCC(=O)N3CCC(c1onc(n1)c2nccs2)CC3
SMILESCACTVS3.370FC(F)(F)CCC(=O)N1CCC(CC1)c2onc(n2)c3sccn3
SMILESOpenEye OEToolkits1.7.2c1csc(n1)c2nc(on2)C3CCN(CC3)C(=O)CCC(F)(F)F
Canonical SMILESCACTVS3.370 FC(F)(F)CCC(=O)N1CCC(CC1)c2onc(n2)c3sccn3
Canonical SMILESOpenEye OEToolkits1.7.2 c1csc(n1)c2nc(on2)C3CCN(CC3)C(=O)CCC(F)(F)F
InChIInChI1.03 InChI=1S/C14H15F3N4O2S/c15-14(16,17)4-1-10(22)21-6-2-9(3-7-21)12-19-11(20-23-12)13-18-5-8-24-13/h5,8-9H,1-4,6-7H2
InChIKeyInChI1.03 HHWOKDABGQJATF-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 54579914
ChEMBL CHEMBL1945701