Y2N

5-[2-(dimethylamino)ethoxy]-2-methyl-N-{(1R)-1-[(3P,5M)-3-(1-methyl-1H-pyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl}benzamide

Created: 2023-11-14
Last modified:  2024-04-03

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count1
Bond Count69
Aromatic Bond Count22
2D diagram of Y2N
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Chemical Component Summary

Name5-[2-(dimethylamino)ethoxy]-2-methyl-N-{(1R)-1-[(3P,5M)-3-(1-methyl-1H-pyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl}benzamide
Systematic Name (OpenEye OEToolkits)5-[2-(dimethylamino)ethoxy]-2-methyl-~{N}-[(1~{R})-1-[3-(1-methylpyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl]benzamide
FormulaC27 H31 N5 O2 S
Molecular Weight489.632
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CN(C)CCOc1cc(c(C)cc1)C(=O)NC(C)c1cc(cc(c1)c1cncs1)c1cn(C)nc1
SMILESCACTVS3.385C[CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(C)c3)c4scnc4
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cncs3)c4cnn(c4)C)OCCN(C)C
Canonical SMILESCACTVS3.385 C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(C)c3)c4scnc4
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3cncs3)c4cnn(c4)C)OCCN(C)C
InChIInChI1.06 InChI=1S/C27H31N5O2S/c1-18-6-7-24(34-9-8-31(3)4)13-25(18)27(33)30-19(2)20-10-21(23-14-29-32(5)16-23)12-22(11-20)26-15-28-17-35-26/h6-7,10-17,19H,8-9H2,1-5H3,(H,30,33)
InChIKeyInChI1.06 HGOCITQKFLPHLS-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 171109187