J8A

3-{2-[(cyclopropanecarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide

Created: 2018-08-22
Last modified:  2019-02-20

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count0
Bond Count73
Aromatic Bond Count22
2D diagram of J8A
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Chemical Component Summary

Name3-{2-[(cyclopropanecarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
Systematic Name (OpenEye OEToolkits)3-[2-(cyclopropylcarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-~{N}-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
FormulaC29 H27 F3 N6 O2 S
Molecular Weight580.624
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1cc(cc(c1)C(Nc3ccc(CN2CCNCC2)c(c3)C(F)(F)F)=O)c5ccc6nc(NC(=O)C4CC4)sc6n5
SMILESCACTVS3.385FC(F)(F)c1cc(NC(=O)c2cccc(c2)c3ccc4nc(NC(=O)C5CC5)sc4n3)ccc1CN6CCNCC6
SMILESOpenEye OEToolkits2.0.6c1cc(cc(c1)C(=O)Nc2ccc(c(c2)C(F)(F)F)CN3CCNCC3)c4ccc5c(n4)sc(n5)NC(=O)C6CC6
Canonical SMILESCACTVS3.385 FC(F)(F)c1cc(NC(=O)c2cccc(c2)c3ccc4nc(NC(=O)C5CC5)sc4n3)ccc1CN6CCNCC6
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(cc(c1)C(=O)Nc2ccc(c(c2)C(F)(F)F)CN3CCNCC3)c4ccc5c(n4)sc(n5)NC(=O)C6CC6
InChIInChI1.03 InChI=1S/C29H27F3N6O2S/c30-29(31,32)22-15-21(7-6-20(22)16-38-12-10-33-11-13-38)34-26(40)19-3-1-2-18(14-19)23-8-9-24-27(35-23)41-28(36-24)37-25(39)17-4-5-17/h1-3,6-9,14-15,17,33H,4-5,10-13,16H2,(H,34,40)(H,36,37,39)
InChIKeyInChI1.03 BBTDRPBKISKELY-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 137332069