1KU

(1S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one

Created:2013-03-12
Last modified:  2013-08-28

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count2
Bond Count69
Aromatic Bond Count16
2D diagram of 1KU
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Chemical Component Summary

Name(1S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
Systematic Name (OpenEye OEToolkits)(1R,6S,10R)-10-(1,3-benzothiazol-6-ylsulfonyl)-4-[2-(3,4-dimethoxyphenoxy)ethyl]-4,10-diazabicyclo[4.3.1]decan-5-one
FormulaC25 H29 N3 O6 S2
Molecular Weight531.644
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C2N(CCOc1ccc(OC)c(OC)c1)CCC3N(C2CCC3)S(=O)(=O)c4ccc5ncsc5c4
SMILESCACTVS3.370COc1ccc(OCCN2CC[CH]3CCC[CH](N3[S](=O)(=O)c4ccc5ncsc5c4)C2=O)cc1OC
SMILESOpenEye OEToolkits1.7.6COc1ccc(cc1OC)OCCN2CCC3CCCC(C2=O)N3S(=O)(=O)c4ccc5c(c4)scn5
Canonical SMILESCACTVS3.370 COc1ccc(OCCN2CC[C@H]3CCC[C@H](N3[S](=O)(=O)c4ccc5ncsc5c4)C2=O)cc1OC
Canonical SMILESOpenEye OEToolkits1.7.6 COc1ccc(cc1OC)OCCN2CC[C@H]3CCC[C@@H](C2=O)[N@@]3S(=O)(=O)c4ccc5c(c4)scn5
InChIInChI1.03 InChI=1S/C25H29N3O6S2/c1-32-22-9-6-18(14-23(22)33-2)34-13-12-27-11-10-17-4-3-5-21(25(27)29)28(17)36(30,31)19-7-8-20-24(15-19)35-16-26-20/h6-9,14-17,21H,3-5,10-13H2,1-2H3/t17-,21+/m1/s1
InChIKeyInChI1.03 TYHBYWWSKXMBHC-UTKZUKDTSA-N

Related Resource References

Resource NameReference
PubChem 71662959