cyclohexyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C19H24N2O6S — CID 654537

IUPACcyclohexyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOc1cc(-c2nnc(SCC(=O)OC3CCCCC3)o2)cc(OC)c1OC
InChIInChI=1S/C19H24N2O6S/c1-23-14-9-12(10-15(24-2)17(14)25-3)18-20-21-19(27-18)28-11-16(22)26-13-7-5-4-6-8-13/h9-10,13H,4-8,11H2,1-3H3
InChIKeyGQJJNMSNWLLMTG-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.73
Rot. Bonds8

About cyclohexyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

cyclohexyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 654537) has the molecular formula C19H24N2O6S and a molecular weight of 408.48 g/mol. Its IUPAC name is cyclohexyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID654537
Molecular FormulaC19H24N2O6S
Molecular Weight408.48 g/mol
Exact Mass408.14
IUPAC Namecyclohexyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOc1cc(-c2nnc(SCC(=O)OC3CCCCC3)o2)cc(OC)c1OC
InChIInChI=1S/C19H24N2O6S/c1-23-14-9-12(10-15(24-2)17(14)25-3)18-20-21-19(27-18)28-11-16(22)26-13-7-5-4-6-8-13/h9-10,13H,4-8,11H2,1-3H3
InChIKeyGQJJNMSNWLLMTG-UHFFFAOYSA-N
XLogP3.73
TPSA92.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 654537) is cyclohexyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is COc1cc(-c2nnc(SCC(=O)OC3CCCCC3)o2)cc(OC)c1OC.
What is the InChIKey of cyclohexyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is GQJJNMSNWLLMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6S/c1-23-14-9-12(10-15(24-2)17(14)25-3)18-20-21-19(27-18)28-11-16(22)26-13-7-5-4-6-8-13/h9-10,13H,4-8,11H2,1-3H3.
What are the key properties of cyclohexyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
cyclohexyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 408.48 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 654537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).