2-ethyl-5-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole

C16H13N3O2S — CID 53141093

IUPAC2-ethyl-5-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
SMILESCCc1nc2cc(-c3noc(-c4sccc4C)n3)ccc2o1
InChIInChI=1S/C16H13N3O2S/c1-3-13-17-11-8-10(4-5-12(11)20-13)15-18-16(21-19-15)14-9(2)6-7-22-14/h4-8H,3H2,1-2H3
InChIKeyYVHJSOBJBNQWIH-UHFFFAOYSA-N
MW311.37 g/mol
LogP4.48
Rot. Bonds3

About 2-ethyl-5-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole

2-ethyl-5-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole (PubChem CID 53141093) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-ethyl-5-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-ethyl-5-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
PubChem CID53141093
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name2-ethyl-5-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
SMILESCCc1nc2cc(-c3noc(-c4sccc4C)n3)ccc2o1
InChIInChI=1S/C16H13N3O2S/c1-3-13-17-11-8-10(4-5-12(11)20-13)15-18-16(21-19-15)14-9(2)6-7-22-14/h4-8H,3H2,1-2H3
InChIKeyYVHJSOBJBNQWIH-UHFFFAOYSA-N
XLogP4.48
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-ethyl-5-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole (CID 53141093) is 2-ethyl-5-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-ethyl-5-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-ethyl-5-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole is CCc1nc2cc(-c3noc(-c4sccc4C)n3)ccc2o1.
What is the InChIKey of 2-ethyl-5-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole?
The InChIKey is YVHJSOBJBNQWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-3-13-17-11-8-10(4-5-12(11)20-13)15-18-16(21-19-15)14-9(2)6-7-22-14/h4-8H,3H2,1-2H3.
What are the key properties of 2-ethyl-5-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole?
2-ethyl-5-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole has a molecular weight of 311.37 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 53141093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).