LB5

~{N}-[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]-2-[[[1-(2-methylphenyl)pyrazol-4-yl]carbonylamino]methyl]-1,3-thiazole-5-carboxamide

Created: 2019-08-02
Last modified:  2019-09-11

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count1
Bond Count71
Aromatic Bond Count16
2D diagram of LB5
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Chemical Component Summary

Name~{N}-[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]-2-[[[1-(2-methylphenyl)pyrazol-4-yl]carbonylamino]methyl]-1,3-thiazole-5-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]-2-[[[1-(2-methylphenyl)pyrazol-4-yl]carbonylamino]methyl]-1,3-thiazole-5-carboxamide
FormulaC26 H32 N6 O3 S
Molecular Weight508.636
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1ccccc1n2cc(cn2)C(=O)NCc3sc(cn3)C(=O)N[CH](CCC4CCCCC4)C(N)=O
SMILESOpenEye OEToolkits2.0.7Cc1ccccc1n2cc(cn2)C(=O)NCc3ncc(s3)C(=O)NC(CCC4CCCCC4)C(=O)N
Canonical SMILESCACTVS3.385 Cc1ccccc1n2cc(cn2)C(=O)NCc3sc(cn3)C(=O)N[C@@H](CCC4CCCCC4)C(N)=O
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1ccccc1n2cc(cn2)C(=O)NCc3ncc(s3)C(=O)N[C@@H](CCC4CCCCC4)C(=O)N
InChIInChI1.03 InChI=1S/C26H32N6O3S/c1-17-7-5-6-10-21(17)32-16-19(13-30-32)25(34)29-15-23-28-14-22(36-23)26(35)31-20(24(27)33)12-11-18-8-3-2-4-9-18/h5-7,10,13-14,16,18,20H,2-4,8-9,11-12,15H2,1H3,(H2,27,33)(H,29,34)(H,31,35)/t20-/m0/s1
InChIKeyInChI1.03 MYJMLFRMWQAWML-FQEVSTJZSA-N

Related Resource References

Resource NameReference
PubChem 139030330