L0E

4-[(2-{4-[(PHENYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-5-YL)METHYL]MORPHOLIN-4-IUM

Created:2008-10-17
Last modified:  2011-06-04

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Chemical Details

Formal Charge1
Atom Count55
Chiral Atom Count0
Bond Count59
Aromatic Bond Count22
2D diagram of L0E

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Chemical Component Summary

Name4-[(2-{4-[(PHENYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-5-YL)METHYL]MORPHOLIN-4-IUM
Systematic Name (OpenEye OEToolkits)3-[3-[5-(1-oxa-4$l^{4}-azacyclohex-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-phenyl-urea
FormulaC22 H24 N7 O2
Molecular Weight418.472
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.341O=C(Nc1ccccc1)Nc2c[nH]nc2c3[nH]c4ccc(C[NH]5CCOCC5)cc4n3
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)NC(=O)Nc2c[nH]nc2c3[nH]c4ccc(cc4n3)C[NH]5CCOCC5
Canonical SMILESCACTVS3.341 O=C(Nc1ccccc1)Nc2c[nH]nc2c3[nH]c4ccc(C[NH]5CCOCC5)cc4n3
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc(cc1)NC(=O)Nc2c[nH]nc2c3[nH]c4ccc(cc4n3)C[NH]5CCOCC5
InChIInChI1.03 InChI=1S/C22H23N7O2/c30-22(24-16-4-2-1-3-5-16)27-19-13-23-28-20(19)21-25-17-7-6-15(12-18(17)26-21)14-29-8-10-31-11-9-29/h1-7,12-13H,8-11,14H2,(H,23,28)(H,25,26)(H2,24,27,30)/p+1
InChIKeyInChI1.03 SOTHNRIRXPUQEZ-UHFFFAOYSA-O

Related Resource References

Resource NameReference
PubChem 135566359