8ZQ

2-[[3-(2-aminophenyl)-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide

Created: 2017-03-31
Last modified:  2017-06-07

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count0
Bond Count72
Aromatic Bond Count23
2D diagram of 8ZQ
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Chemical Component Summary

Name2-[[3-(2-aminophenyl)-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
Systematic Name (OpenEye OEToolkits)2-[[3-(2-aminophenyl)-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
FormulaC29 H29 Cl N6 O2 S
Molecular Weight561.098
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(cc(c3)c4ccccc4N)C(=O)NC5CCNCC5)nc2
SMILESOpenEye OEToolkits2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(cc(c3)C(=O)NC4CCNCC4)c5ccccc5N)Cl
Canonical SMILESCACTVS3.385 Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(cc(c3)c4ccccc4N)C(=O)NC5CCNCC5)nc2
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(cc(c3)C(=O)NC4CCNCC4)c5ccccc5N)Cl
InChIInChI1.03 InChI=1S/C29H29ClN6O2S/c1-17-5-4-7-23(30)26(17)36-28(38)25-16-33-29(39-25)35-21-14-18(22-6-2-3-8-24(22)31)13-19(15-21)27(37)34-20-9-11-32-12-10-20/h2-8,13-16,20,32H,9-12,31H2,1H3,(H,33,35)(H,34,37)(H,36,38)
InChIKeyInChI1.03 IPDDCJRBTYYNRD-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 127053594