5GN

N-{5-[(7-bromonaphthalen-1-yl)methyl]-1,3-thiazol-2-yl}-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide

Created: 2015-09-24
Last modified:  2016-01-13

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count0
Bond Count52
Aromatic Bond Count22
2D diagram of 5GN
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Chemical Component Summary

NameN-{5-[(7-bromonaphthalen-1-yl)methyl]-1,3-thiazol-2-yl}-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide
Systematic Name (OpenEye OEToolkits)N-[5-[(7-bromanylnaphthalen-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-ethanamide
FormulaC22 H19 Br N4 O S2
Molecular Weight499.446
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c4c1c(cccc1Cc2cnc(s2)NC(=O)CSc3nc(cc(n3)C)C)ccc4Br
SMILESCACTVS3.385Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc4ccc(Br)cc34)cn2)n1
SMILESOpenEye OEToolkits1.9.2Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc4c3cc(cc4)Br)C
Canonical SMILESCACTVS3.385 Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc4ccc(Br)cc34)cn2)n1
Canonical SMILESOpenEye OEToolkits1.9.2 Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc4c3cc(cc4)Br)C
InChIInChI1.03 InChI=1S/C22H19BrN4OS2/c1-13-8-14(2)26-22(25-13)29-12-20(28)27-21-24-11-18(30-21)9-16-5-3-4-15-6-7-17(23)10-19(15)16/h3-8,10-11H,9,12H2,1-2H3,(H,24,27,28)
InChIKeyInChI1.03 YKVBPTQPNLFGIG-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3771286
PubChem 105539861
ChEMBL CHEMBL3771286