2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole

C21H24N2O3S — CID 112786647

IUPAC2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
SMILESCCOc1ccc(OCCSc2nnc(CC(C)c3ccccc3)o2)cc1
InChIInChI=1S/C21H24N2O3S/c1-3-24-18-9-11-19(12-10-18)25-13-14-27-21-23-22-20(26-21)15-16(2)17-7-5-4-6-8-17/h4-12,16H,3,13-15H2,1-2H3
InChIKeyMOFQSPJSOGQQIZ-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.99
Rot. Bonds10

About 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole

2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole (PubChem CID 112786647) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
PubChem CID112786647
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
SMILESCCOc1ccc(OCCSc2nnc(CC(C)c3ccccc3)o2)cc1
InChIInChI=1S/C21H24N2O3S/c1-3-24-18-9-11-19(12-10-18)25-13-14-27-21-23-22-20(26-21)15-16(2)17-7-5-4-6-8-17/h4-12,16H,3,13-15H2,1-2H3
InChIKeyMOFQSPJSOGQQIZ-UHFFFAOYSA-N
XLogP4.99
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.99
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-(3-phenoxypropylsulfanyl)-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 75855804
2-(2-phenylethylsulfanyl)-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 78766246
2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 60515973
2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 112786762
4-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanenitrile
CID 78766226
2-methyl-5-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 78766183
2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]-5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazole
CID 124884904
N-(4-phenylmethoxyphenyl)-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 112786740
2-[(2R)-2-phenylpropyl]-5-(2-thiomorpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole
CID 97222518
2-[4-(difluoromethoxy)phenyl]-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 112787109
2-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 23613653
2-(2-ethoxyethylsulfanyl)-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 60561546

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole (CID 112786647) is 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole is CCOc1ccc(OCCSc2nnc(CC(C)c3ccccc3)o2)cc1.
What is the InChIKey of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole?
The InChIKey is MOFQSPJSOGQQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-3-24-18-9-11-19(12-10-18)25-13-14-27-21-23-22-20(26-21)15-16(2)17-7-5-4-6-8-17/h4-12,16H,3,13-15H2,1-2H3.
What are the key properties of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole?
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole has a molecular weight of 384.50 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole is sourced from PubChem (CID 112786647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).