2-(3,4-dimethylphenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole

C19H20N2O3S — CID 4823254

IUPAC2-(3,4-dimethylphenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(OCCSc2nnc(-c3ccc(C)c(C)c3)o2)cc1
InChIInChI=1S/C19H20N2O3S/c1-13-4-5-15(12-14(13)2)18-20-21-19(24-18)25-11-10-23-17-8-6-16(22-3)7-9-17/h4-9,12H,10-11H2,1-3H3
InChIKeyZVXAAODYYLLDIO-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.53
Rot. Bonds7

About 2-(3,4-dimethylphenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole

2-(3,4-dimethylphenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole (PubChem CID 4823254) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
PubChem CID4823254
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name2-(3,4-dimethylphenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(OCCSc2nnc(-c3ccc(C)c(C)c3)o2)cc1
InChIInChI=1S/C19H20N2O3S/c1-13-4-5-15(12-14(13)2)18-20-21-19(24-18)25-11-10-23-17-8-6-16(22-3)7-9-17/h4-9,12H,10-11H2,1-3H3
InChIKeyZVXAAODYYLLDIO-UHFFFAOYSA-N
XLogP4.53
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 2555942
2-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 23613653
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 16536541
2-(4-methylphenyl)-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole
CID 46409346
2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 30662789
2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 60545180
2-[(2,5-dimethylphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 2579360
2-(3,4-dimethoxyphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 112780389
2-(2-methoxyphenyl)-5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 78765739
2-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 78765960
2-[4-(difluoromethoxy)phenyl]-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 112787109
3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 3298737

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3,4-dimethylphenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole (CID 4823254) is 2-(3,4-dimethylphenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,4-dimethylphenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole is COc1ccc(OCCSc2nnc(-c3ccc(C)c(C)c3)o2)cc1.
What is the InChIKey of 2-(3,4-dimethylphenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is ZVXAAODYYLLDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-13-4-5-15(12-14(13)2)18-20-21-19(24-18)25-11-10-23-17-8-6-16(22-3)7-9-17/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 2-(3,4-dimethylphenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
2-(3,4-dimethylphenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 356.45 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 4823254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).