EL2

1-[(1R,3S)-3-{[(5-bromothiophen-2-yl)carbonyl]amino}cyclohexyl]-N-methyl-2-(pyridin-2-yl)-1H-benzimidazole-5-carboxamide

Created:2016-01-18
Last modified:  2016-05-04

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count2
Bond Count62
Aromatic Bond Count21
2D diagram of EL2
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Chemical Component Summary

Name1-[(1R,3S)-3-{[(5-bromothiophen-2-yl)carbonyl]amino}cyclohexyl]-N-methyl-2-(pyridin-2-yl)-1H-benzimidazole-5-carboxamide
Systematic Name (OpenEye OEToolkits)1-[(1~{R},3~{S})-3-[(5-bromanylthiophen-2-yl)carbonylamino]cyclohexyl]-~{N}-methyl-2-pyridin-2-yl-benzimidazole-5-carboxamide
FormulaC25 H24 Br N5 O2 S
Molecular Weight538.459
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CNC(c4ccc3n(C1CCCC(C1)NC(=O)c2ccc(s2)Br)c(nc3c4)c5ccccn5)=O
SMILESCACTVS3.385CNC(=O)c1ccc2n([CH]3CCC[CH](C3)NC(=O)c4sc(Br)cc4)c(nc2c1)c5ccccn5
SMILESOpenEye OEToolkits2.0.4CNC(=O)c1ccc2c(c1)nc(n2C3CCCC(C3)NC(=O)c4ccc(s4)Br)c5ccccn5
Canonical SMILESCACTVS3.385 CNC(=O)c1ccc2n([C@@H]3CCC[C@@H](C3)NC(=O)c4sc(Br)cc4)c(nc2c1)c5ccccn5
Canonical SMILESOpenEye OEToolkits2.0.4 CNC(=O)c1ccc2c(c1)nc(n2[C@@H]3CCC[C@@H](C3)NC(=O)c4ccc(s4)Br)c5ccccn5
InChIInChI1.03 InChI=1S/C25H24BrN5O2S/c1-27-24(32)15-8-9-20-19(13-15)30-23(18-7-2-3-12-28-18)31(20)17-6-4-5-16(14-17)29-25(33)21-10-11-22(26)34-21/h2-3,7-13,16-17H,4-6,14H2,1H3,(H,27,32)(H,29,33)/t16-,17+/m0/s1
InChIKeyInChI1.03 PGSKODUPOMCUEJ-DLBZAZTESA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3808902
PubChem 118988431
ChEMBL CHEMBL3808902