90B

2-[[3-bromanyl-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 Count56
Chiral Atom Count0
Bond Count59
Aromatic Bond Count17
2D diagram of 90B
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Chemical Component Summary

Name2-[[3-bromanyl-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
Systematic Name (OpenEye OEToolkits)2-[[3-bromanyl-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
FormulaC23 H23 Br Cl N5 O2 S
Molecular Weight548.883
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(Br)cc(c3)C(=O)NC4CCNCC4)nc2
SMILESOpenEye OEToolkits2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(cc(c3)Br)C(=O)NC4CCNCC4)Cl
Canonical SMILESCACTVS3.385 Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(Br)cc(c3)C(=O)NC4CCNCC4)nc2
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(cc(c3)Br)C(=O)NC4CCNCC4)Cl
InChIInChI1.03 InChI=1S/C23H23BrClN5O2S/c1-13-3-2-4-18(25)20(13)30-22(32)19-12-27-23(33-19)29-17-10-14(9-15(24)11-17)21(31)28-16-5-7-26-8-6-16/h2-4,9-12,16,26H,5-8H2,1H3,(H,27,29)(H,28,31)(H,30,32)
InChIKeyInChI1.03 QPHLKSOMHMCVPZ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 127053591