2-[(2,5-dimethylphenoxy)methyl]-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole

C19H20N2O3S — CID 78766417

IUPAC2-[(2,5-dimethylphenoxy)methyl]-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
SMILESCc1ccc(C)c(OCc2nnc(SCCOc3ccccc3)o2)c1
InChIInChI=1S/C19H20N2O3S/c1-14-8-9-15(2)17(12-14)23-13-18-20-21-19(24-18)25-11-10-22-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3
InChIKeyKAXMNMANMVEULT-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.44
Rot. Bonds8

About 2-[(2,5-dimethylphenoxy)methyl]-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole

2-[(2,5-dimethylphenoxy)methyl]-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole (PubChem CID 78766417) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenoxy)methyl]-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2,5-dimethylphenoxy)methyl]-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
PubChem CID78766417
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name2-[(2,5-dimethylphenoxy)methyl]-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
SMILESCc1ccc(C)c(OCc2nnc(SCCOc3ccccc3)o2)c1
InChIInChI=1S/C19H20N2O3S/c1-14-8-9-15(2)17(12-14)23-13-18-20-21-19(24-18)25-11-10-22-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3
InChIKeyKAXMNMANMVEULT-UHFFFAOYSA-N
XLogP4.44
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.44
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-[(2,5-dimethylphenoxy)methyl]-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole
CID 112786908
2-[(2,5-dimethylphenoxy)methyl]-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole
CID 55884069
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 39403307
2-[(4-chlorophenoxy)methyl]-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 55323791
2-[2-(2-fluorophenoxy)ethylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 84602481
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-phenylacetamide
CID 35989769
6-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]pyridin-2-amine
CID 99833877
2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 60545180
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole
CID 35973237
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 39606908
2-(2-ethoxyethylsulfanyl)-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 60561546
2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanamine
CID 39364627

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenoxy)methyl]-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(2,5-dimethylphenoxy)methyl]-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole (CID 78766417) is 2-[(2,5-dimethylphenoxy)methyl]-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2,5-dimethylphenoxy)methyl]-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2,5-dimethylphenoxy)methyl]-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole is Cc1ccc(C)c(OCc2nnc(SCCOc3ccccc3)o2)c1.
What is the InChIKey of 2-[(2,5-dimethylphenoxy)methyl]-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is KAXMNMANMVEULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-14-8-9-15(2)17(12-14)23-13-18-20-21-19(24-18)25-11-10-22-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3.
What are the key properties of 2-[(2,5-dimethylphenoxy)methyl]-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole?
2-[(2,5-dimethylphenoxy)methyl]-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 356.45 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenoxy)methyl]-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 78766417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).