Y61

N-[(1R)-1-(3-{5-[(acetylamino)methyl]thiophen-2-yl}phenyl)ethyl]-5-[(azetidin-3-yl)amino]-2-methylbenzamide

Created: 2021-02-05
Last modified:  2021-02-24

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count1
Bond Count66
Aromatic Bond Count17
2D diagram of Y61
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Chemical Component Summary

NameN-[(1R)-1-(3-{5-[(acetylamino)methyl]thiophen-2-yl}phenyl)ethyl]-5-[(azetidin-3-yl)amino]-2-methylbenzamide
Systematic Name (OpenEye OEToolkits)~{N}-[(1~{R})-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-5-(azetidin-3-ylamino)-2-methyl-benzamide
FormulaC26 H30 N4 O2 S
Molecular Weight462.607
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01N(C(c1cc(ccc1C)NC2CNC2)=O)C(c3cc(ccc3)c4sc(cc4)CNC(C)=O)C
SMILESCACTVS3.385C[CH](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CNC(C)=O)cc4
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1C(=O)NC(C)c2cccc(c2)c3ccc(s3)CNC(=O)C)NC4CNC4
Canonical SMILESCACTVS3.385 C[C@@H](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CNC(C)=O)cc4
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1ccc(cc1C(=O)N[C@H](C)c2cccc(c2)c3ccc(s3)CNC(=O)C)NC4CNC4
InChIInChI1.03 InChI=1S/C26H30N4O2S/c1-16-7-8-21(30-22-13-27-14-22)12-24(16)26(32)29-17(2)19-5-4-6-20(11-19)25-10-9-23(33-25)15-28-18(3)31/h4-12,17,22,27,30H,13-15H2,1-3H3,(H,28,31)(H,29,32)/t17-/m1/s1
InChIKeyInChI1.03 XOTUFJPCITWJHW-QGZVFWFLSA-N

Related Resource References

Resource NameReference
PubChem 155801622