UG7

N-{[3-(3-carbamothioylphenyl)-1-{1-[(trifluoromethyl)sulfonyl]piperidin-4-yl}-1H-indol-6-yl]methyl}azetidine-3-carboxamide

Created:2020-05-17
Last modified:  2021-04-07

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count0
Bond Count71
Aromatic Bond Count16
2D diagram of UG7

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Chemical Component Summary

NameN-{[3-(3-carbamothioylphenyl)-1-{1-[(trifluoromethyl)sulfonyl]piperidin-4-yl}-1H-indol-6-yl]methyl}azetidine-3-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide
FormulaC26 H28 F3 N5 O3 S2
Molecular Weight579.657
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1cc(cc(c1)c5c2c(cc(cc2)CNC(C3CNC3)=O)n(C4CCN(CC4)S(C(F)(F)F)(=O)=O)c5)C(N)=S
SMILESCACTVS3.385NC(=S)c1cccc(c1)c2cn(C3CCN(CC3)[S](=O)(=O)C(F)(F)F)c4cc(CNC(=O)C5CNC5)ccc24
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)C(=S)N)c2cn(c3c2ccc(c3)CNC(=O)C4CNC4)C5CCN(CC5)S(=O)(=O)C(F)(F)F
Canonical SMILESCACTVS3.385 NC(=S)c1cccc(c1)c2cn(C3CCN(CC3)[S](=O)(=O)C(F)(F)F)c4cc(CNC(=O)C5CNC5)ccc24
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(cc(c1)C(=S)N)c2cn(c3c2ccc(c3)CNC(=O)C4CNC4)C5CCN(CC5)S(=O)(=O)C(F)(F)F
InChIInChI1.03 InChI=1S/C26H28F3N5O3S2/c27-26(28,29)39(36,37)33-8-6-20(7-9-33)34-15-22(17-2-1-3-18(11-17)24(30)38)21-5-4-16(10-23(21)34)12-32-25(35)19-13-31-14-19/h1-5,10-11,15,19-20,31H,6-9,12-14H2,(H2,30,38)(H,32,35)
InChIKeyInChI1.03 WDQKQCWRQIVDBA-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 138608677