Y97

5-(azetidin-3-ylamino)-2-methyl-~{N}-[(1~{R})-1-[3-[5-[[[(3~{R})-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide

Created: 2021-02-11
Last modified:  2021-02-24

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count2
Bond Count73
Aromatic Bond Count17
2D diagram of Y97
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Chemical Component Summary

Name5-(azetidin-3-ylamino)-2-methyl-~{N}-[(1~{R})-1-[3-[5-[[[(3~{R})-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
Systematic Name (OpenEye OEToolkits)5-(azetidin-3-ylamino)-2-methyl-~{N}-[(1~{R})-1-[3-[5-[[[(3~{R})-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
FormulaC28 H34 N4 O2 S
Molecular Weight490.66
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[CH]5CCOC5)cc4
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1C(=O)NC(C)c2cccc(c2)c3ccc(s3)CNC4CCOC4)NC5CNC5
Canonical SMILESCACTVS3.385 C[C@@H](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[C@@H]5CCOC5)cc4
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1ccc(cc1C(=O)N[C@H](C)c2cccc(c2)c3ccc(s3)CN[C@@H]4CCOC4)NC5CNC5
InChIInChI1.03 InChI=1S/C28H34N4O2S/c1-18-6-7-22(32-24-14-29-15-24)13-26(18)28(33)31-19(2)20-4-3-5-21(12-20)27-9-8-25(35-27)16-30-23-10-11-34-17-23/h3-9,12-13,19,23-24,29-30,32H,10-11,14-17H2,1-2H3,(H,31,33)/t19-,23-/m1/s1
InChIKeyInChI1.03 JZRRCGQQCZGHEA-AUSIDOKSSA-N

Related Resource References

Resource NameReference
PubChem 155801623