2HL

1-[(1-benzoylpiperidin-4-yl)methyl]-N-(pyridin-3-yl)-1H-benzimidazole-5-carboxamide

Created: 2013-10-22
Last modified:  2014-02-19

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count0
Bond Count62
Aromatic Bond Count22
2D diagram of 2HL
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Chemical Component Summary

Name1-[(1-benzoylpiperidin-4-yl)methyl]-N-(pyridin-3-yl)-1H-benzimidazole-5-carboxamide
Systematic Name (OpenEye OEToolkits)1-[[1-(phenylcarbonyl)piperidin-4-yl]methyl]-N-pyridin-3-yl-benzimidazole-5-carboxamide
FormulaC26 H25 N5 O2
Molecular Weight439.509
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(c1ccccc1)N5CCC(Cn3c4ccc(C(=O)Nc2cccnc2)cc4nc3)CC5
SMILESCACTVS3.385O=C(Nc1cccnc1)c2ccc3n(CC4CCN(CC4)C(=O)c5ccccc5)cnc3c2
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)C(=O)N2CCC(CC2)Cn3cnc4c3ccc(c4)C(=O)Nc5cccnc5
Canonical SMILESCACTVS3.385 O=C(Nc1cccnc1)c2ccc3n(CC4CCN(CC4)C(=O)c5ccccc5)cnc3c2
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)C(=O)N2CCC(CC2)Cn3cnc4c3ccc(c4)C(=O)Nc5cccnc5
InChIInChI1.03 InChI=1S/C26H25N5O2/c32-25(29-22-7-4-12-27-16-22)21-8-9-24-23(15-21)28-18-31(24)17-19-10-13-30(14-11-19)26(33)20-5-2-1-3-6-20/h1-9,12,15-16,18-19H,10-11,13-14,17H2,(H,29,32)
InChIKeyInChI1.03 UROBXDPDOFZURE-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3116399
PubChem 72771099
ChEMBL CHEMBL3116399