KT9

N-(3-methyl-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide

Created:2023-08-14
Last modified:  2023-11-08

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Chemical Details

Formal Charge0
Atom Count39
Chiral Atom Count1
Bond Count41
Aromatic Bond Count12
2D diagram of KT9

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Chemical Component Summary

NameN-(3-methyl-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide
Systematic Name (OpenEye OEToolkits)~{N}-[3-methyl-5-[(2~{S})-4-oxidanylideneazetidin-2-yl]oxy-phenyl]-2-pyrimidin-5-yl-ethanamide
FormulaC16 H16 N4 O3
Molecular Weight312.323
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Cc1cc(cc(OC2CC(=O)N2)c1)NC(=O)Cc1cncnc1
SMILESCACTVS3.385Cc1cc(NC(=O)Cc2cncnc2)cc(O[CH]3CC(=O)N3)c1
SMILESOpenEye OEToolkits2.0.7Cc1cc(cc(c1)OC2CC(=O)N2)NC(=O)Cc3cncnc3
Canonical SMILESCACTVS3.385 Cc1cc(NC(=O)Cc2cncnc2)cc(O[C@H]3CC(=O)N3)c1
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc(cc(c1)O[C@H]2CC(=O)N2)NC(=O)Cc3cncnc3
InChIInChI1.06 InChI=1S/C16H16N4O3/c1-10-2-12(5-13(3-10)23-16-6-15(22)20-16)19-14(21)4-11-7-17-9-18-8-11/h2-3,5,7-9,16H,4,6H2,1H3,(H,19,21)(H,20,22)/t16-/m0/s1
InChIKeyInChI1.06 BBXRTGNKDKIMPV-INIZCTEOSA-N