1KZ

2-(3,4-dimethoxyphenoxy)ethyl (2S)-1-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]piperidine-2-carboxylate

Created:2013-03-13
Last modified:  2013-08-28

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count1
Bond Count64
Aromatic Bond Count12
2D diagram of 1KZ
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Chemical Component Summary

Name2-(3,4-dimethoxyphenoxy)ethyl (2S)-1-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]piperidine-2-carboxylate
Systematic Name (OpenEye OEToolkits)2-(3,4-dimethoxyphenoxy)ethyl (2S)-1-[(2-oxidanylidene-3H-1,3-benzothiazol-6-yl)sulfonyl]piperidine-2-carboxylate
FormulaC23 H26 N2 O8 S2
Molecular Weight522.591
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OCCOc1ccc(OC)c(OC)c1)C2N(CCCC2)S(=O)(=O)c4ccc3c(SC(=O)N3)c4
SMILESCACTVS3.370COc1ccc(OCCOC(=O)[CH]2CCCCN2[S](=O)(=O)c3ccc4NC(=O)Sc4c3)cc1OC
SMILESOpenEye OEToolkits1.7.6COc1ccc(cc1OC)OCCOC(=O)C2CCCCN2S(=O)(=O)c3ccc4c(c3)SC(=O)N4
Canonical SMILESCACTVS3.370 COc1ccc(OCCOC(=O)[C@@H]2CCCCN2[S](=O)(=O)c3ccc4NC(=O)Sc4c3)cc1OC
Canonical SMILESOpenEye OEToolkits1.7.6 COc1ccc(cc1OC)OCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)c3ccc4c(c3)SC(=O)N4
InChIInChI1.03 InChI=1S/C23H26N2O8S2/c1-30-19-9-6-15(13-20(19)31-2)32-11-12-33-22(26)18-5-3-4-10-25(18)35(28,29)16-7-8-17-21(14-16)34-23(27)24-17/h6-9,13-14,18H,3-5,10-12H2,1-2H3,(H,24,27)/t18-/m0/s1
InChIKeyInChI1.03 LKFOEMMDLYEDRW-SFHVURJKSA-N

Related Resource References

Resource NameReference
PubChem 71664585