2-(4-methylphenyl)-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole

C21H18N2O2S — CID 46409346

IUPAC2-(4-methylphenyl)-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(SCCOc3ccc4ccccc4c3)o2)cc1
InChIInChI=1S/C21H18N2O2S/c1-15-6-8-17(9-7-15)20-22-23-21(25-20)26-13-12-24-19-11-10-16-4-2-3-5-18(16)14-19/h2-11,14H,12-13H2,1H3
InChIKeyCQMPYFAGYPWLCQ-UHFFFAOYSA-N
MW362.45 g/mol
LogP5.37
Rot. Bonds6

About 2-(4-methylphenyl)-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole

2-(4-methylphenyl)-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole (PubChem CID 46409346) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole
PubChem CID46409346
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name2-(4-methylphenyl)-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(SCCOc3ccc4ccccc4c3)o2)cc1
InChIInChI=1S/C21H18N2O2S/c1-15-6-8-17(9-7-15)20-22-23-21(25-20)26-13-12-24-19-11-10-16-4-2-3-5-18(16)14-19/h2-11,14H,12-13H2,1H3
InChIKeyCQMPYFAGYPWLCQ-UHFFFAOYSA-N
XLogP5.37
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 23613653
2-[4-(difluoromethoxy)phenyl]-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole
CID 55631559
2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 60545180
2-(3,4-dimethylphenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 4823254
2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 2555942
2-[2-(3-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 84603599
2-ethylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 35766151
2-[4-(difluoromethoxy)phenyl]-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 112787109
2-(4-nitrophenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 46264584
2-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 112777738
2-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 7816260
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-naphthalen-2-ylethyl)acetamide
CID 112782865

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methylphenyl)-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole (CID 46409346) is 2-(4-methylphenyl)-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methylphenyl)-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methylphenyl)-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(SCCOc3ccc4ccccc4c3)o2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is CQMPYFAGYPWLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-15-6-8-17(9-7-15)20-22-23-21(25-20)26-13-12-24-19-11-10-16-4-2-3-5-18(16)14-19/h2-11,14H,12-13H2,1H3.
What are the key properties of 2-(4-methylphenyl)-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole?
2-(4-methylphenyl)-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 362.45 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 46409346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).