2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole

C16H18N4O3S — CID 60546727

IUPAC2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
SMILESCCc1noc(C(C)Sc2nnc(COc3cccc(C)c3)o2)n1
InChIInChI=1S/C16H18N4O3S/c1-4-13-17-15(23-20-13)11(3)24-16-19-18-14(22-16)9-21-12-7-5-6-10(2)8-12/h5-8,11H,4,9H2,1-3H3
InChIKeySJFOVOAVYNDMDM-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.76
Rot. Bonds7

About 2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole

2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole (PubChem CID 60546727) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
PubChem CID60546727
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
SMILESCCc1noc(C(C)Sc2nnc(COc3cccc(C)c3)o2)n1
InChIInChI=1S/C16H18N4O3S/c1-4-13-17-15(23-20-13)11(3)24-16-19-18-14(22-16)9-21-12-7-5-6-10(2)8-12/h5-8,11H,4,9H2,1-3H3
InChIKeySJFOVOAVYNDMDM-UHFFFAOYSA-N
XLogP3.76
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole (CID 60546727) is 2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole is CCc1noc(C(C)Sc2nnc(COc3cccc(C)c3)o2)n1.
What is the InChIKey of 2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole?
The InChIKey is SJFOVOAVYNDMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-4-13-17-15(23-20-13)11(3)24-16-19-18-14(22-16)9-21-12-7-5-6-10(2)8-12/h5-8,11H,4,9H2,1-3H3.
What are the key properties of 2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole?
2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole has a molecular weight of 346.41 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 60546727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).