1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C20H20N2O6S — CID 1074049

IUPAC1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1
InChIInChI=1S/C20H20N2O6S/c1-24-14-7-5-12(6-8-14)15(23)11-29-20-22-21-19(28-20)13-9-16(25-2)18(27-4)17(10-13)26-3/h5-10H,11H2,1-4H3
InChIKeyXJPGCLXZIRPBMW-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.75
Rot. Bonds9

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

1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 1074049) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID1074049
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1
InChIInChI=1S/C20H20N2O6S/c1-24-14-7-5-12(6-8-14)15(23)11-29-20-22-21-19(28-20)13-9-16(25-2)18(27-4)17(10-13)26-3/h5-10H,11H2,1-4H3
InChIKeyXJPGCLXZIRPBMW-UHFFFAOYSA-N
XLogP3.75
TPSA92.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 1074049) is 1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is COc1ccc(C(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is XJPGCLXZIRPBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-24-14-7-5-12(6-8-14)15(23)11-29-20-22-21-19(28-20)13-9-16(25-2)18(27-4)17(10-13)26-3/h5-10H,11H2,1-4H3.
What are the key properties of 1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 416.46 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 1074049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).