2-(3,5-dimethoxyphenyl)-5-[3-(2-methylphenoxy)propylsulfanyl]-1,3,4-oxadiazole

C20H22N2O4S — CID 60593848

IUPAC2-(3,5-dimethoxyphenyl)-5-[3-(2-methylphenoxy)propylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1cc(OC)cc(-c2nnc(SCCCOc3ccccc3C)o2)c1
InChIInChI=1S/C20H22N2O4S/c1-14-7-4-5-8-18(14)25-9-6-10-27-20-22-21-19(26-20)15-11-16(23-2)13-17(12-15)24-3/h4-5,7-8,11-13H,6,9-10H2,1-3H3
InChIKeyHQNXTPPTUDHMDE-UHFFFAOYSA-N
MW386.47 g/mol
LogP4.62
Rot. Bonds9

About 2-(3,5-dimethoxyphenyl)-5-[3-(2-methylphenoxy)propylsulfanyl]-1,3,4-oxadiazole

2-(3,5-dimethoxyphenyl)-5-[3-(2-methylphenoxy)propylsulfanyl]-1,3,4-oxadiazole (PubChem CID 60593848) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-5-[3-(2-methylphenoxy)propylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-5-[3-(2-methylphenoxy)propylsulfanyl]-1,3,4-oxadiazole
PubChem CID60593848
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name2-(3,5-dimethoxyphenyl)-5-[3-(2-methylphenoxy)propylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1cc(OC)cc(-c2nnc(SCCCOc3ccccc3C)o2)c1
InChIInChI=1S/C20H22N2O4S/c1-14-7-4-5-8-18(14)25-9-6-10-27-20-22-21-19(26-20)15-11-16(23-2)13-17(12-15)24-3/h4-5,7-8,11-13H,6,9-10H2,1-3H3
InChIKeyHQNXTPPTUDHMDE-UHFFFAOYSA-N
XLogP4.62
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 ≤ 54.62
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-(3,5-dimethoxyphenyl)-5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1,3,4-oxadiazole
CID 8602749
2-(3,5-dimethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 4822853
2-(3,5-dimethoxyphenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 4794491
2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 2555942
2-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 7648148
2-(2,2-dimethoxyethylsulfanyl)-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole
CID 86806278
2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 60545180
2-(3,5-dimethoxyphenyl)-5-[(1R)-1-phenylethyl]sulfanyl-1,3,4-oxadiazole
CID 7683406
2-(3,4-dimethylphenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 4823254
2-(3,5-dimethoxyphenyl)-5-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 4804896
2-(3,5-dimethylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 60515408
2-(3,5-dimethoxyphenyl)-5-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 7683396

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-5-[3-(2-methylphenoxy)propylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-5-[3-(2-methylphenoxy)propylsulfanyl]-1,3,4-oxadiazole (CID 60593848) is 2-(3,5-dimethoxyphenyl)-5-[3-(2-methylphenoxy)propylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-5-[3-(2-methylphenoxy)propylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-5-[3-(2-methylphenoxy)propylsulfanyl]-1,3,4-oxadiazole is COc1cc(OC)cc(-c2nnc(SCCCOc3ccccc3C)o2)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-5-[3-(2-methylphenoxy)propylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is HQNXTPPTUDHMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-14-7-4-5-8-18(14)25-9-6-10-27-20-22-21-19(26-20)15-11-16(23-2)13-17(12-15)24-3/h4-5,7-8,11-13H,6,9-10H2,1-3H3.
What are the key properties of 2-(3,5-dimethoxyphenyl)-5-[3-(2-methylphenoxy)propylsulfanyl]-1,3,4-oxadiazole?
2-(3,5-dimethoxyphenyl)-5-[3-(2-methylphenoxy)propylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 386.47 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-5-[3-(2-methylphenoxy)propylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 60593848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).