KG0

(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxidanylidene-pyran-2-yl]butyl]-4-methyl-2-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]-5H-1,3-thiazole-4-carboxamide

Created: 2022-05-25
Last modified:  2023-11-29

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count2
Bond Count58
Aromatic Bond Count0
2D diagram of KG0
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Chemical Component Summary

Name(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxidanylidene-pyran-2-yl]butyl]-4-methyl-2-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]-5H-1,3-thiazole-4-carboxamide
Systematic Name (OpenEye OEToolkits)(4~{R})-~{N}-[(1~{R})-1-[4-(cyclopropylmethoxy)-6-oxidanylidene-pyran-2-yl]butyl]-4-methyl-2-[(~{E})-~{C}-methyl-~{N}-oxidanyl-carbonimidoyl]-5~{H}-1,3-thiazole-4-carboxamide
FormulaC20 H27 N3 O5 S
Molecular Weight421.51
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCC[CH](NC(=O)[C]1(C)CSC(=N1)C(C)=NO)C2=CC(=CC(=O)O2)OCC3CC3
SMILESOpenEye OEToolkits2.0.7CCCC(C1=CC(=CC(=O)O1)OCC2CC2)NC(=O)C3(CSC(=N3)C(=NO)C)C
Canonical SMILESCACTVS3.385 CCC[C@@H](NC(=O)[C@]1(C)CSC(=N1)\C(C)=N\O)C2=CC(=CC(=O)O2)OCC3CC3
Canonical SMILESOpenEye OEToolkits2.0.7 CCC[C@H](C1=CC(=CC(=O)O1)OCC2CC2)NC(=O)[C@@]3(CSC(=N3)/C(=N/O)/C)C
InChIInChI1.06 InChI=1S/C20H27N3O5S/c1-4-5-15(16-8-14(9-17(24)28-16)27-10-13-6-7-13)21-19(25)20(3)11-29-18(22-20)12(2)23-26/h8-9,13,15,26H,4-7,10-11H2,1-3H3,(H,21,25)/b23-12+/t15-,20+/m1/s1
InChIKeyInChI1.06 FEAXXOSOWZCDTJ-NVUXMUDASA-N

Related Resource References

Resource NameReference
PubChem 154956436