2-(3,4-dimethoxyphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole

C20H22N2O4S — CID 112780389

IUPAC2-(3,4-dimethoxyphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
SMILESCCc1cccc(OCCSc2nnc(-c3ccc(OC)c(OC)c3)o2)c1
InChIInChI=1S/C20H22N2O4S/c1-4-14-6-5-7-16(12-14)25-10-11-27-20-22-21-19(26-20)15-8-9-17(23-2)18(13-15)24-3/h5-9,12-13H,4,10-11H2,1-3H3
InChIKeyAKJKVKSHKRKHBA-UHFFFAOYSA-N
MW386.47 g/mol
LogP4.49
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole

2-(3,4-dimethoxyphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole (PubChem CID 112780389) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
PubChem CID112780389
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
SMILESCCc1cccc(OCCSc2nnc(-c3ccc(OC)c(OC)c3)o2)c1
InChIInChI=1S/C20H22N2O4S/c1-4-14-6-5-7-16(12-14)25-10-11-27-20-22-21-19(26-20)15-8-9-17(23-2)18(13-15)24-3/h5-9,12-13H,4,10-11H2,1-3H3
InChIKeyAKJKVKSHKRKHBA-UHFFFAOYSA-N
XLogP4.49
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-ethylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 112777775
2-(3,4-dimethoxyphenyl)-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 51293931
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 16536541
2-(3,4-dimethylphenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 4823254
2-[(4-chlorophenoxy)methyl]-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 112785968
2-(3,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 110656547
2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 30662789
2-(2-methoxyphenyl)-5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 78765739
2-(3,4-dimethoxyphenyl)-5-[2-(2H-triazol-4-yl)ethylsulfanyl]-1,3,4-oxadiazole
CID 126807021
2-(3,4-dimethoxyphenyl)-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 92645083
2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 60545180
2-(4-methylphenyl)-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole
CID 46409346

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole (CID 112780389) is 2-(3,4-dimethoxyphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole is CCc1cccc(OCCSc2nnc(-c3ccc(OC)c(OC)c3)o2)c1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is AKJKVKSHKRKHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-4-14-6-5-7-16(12-14)25-10-11-27-20-22-21-19(26-20)15-8-9-17(23-2)18(13-15)24-3/h5-9,12-13H,4,10-11H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
2-(3,4-dimethoxyphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 386.47 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 112780389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).