2-(4-methoxyphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole

C15H13N3O2S — CID 859860

IUPAC2-(4-methoxyphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCc3ccccn3)o2)cc1
InChIInChI=1S/C15H13N3O2S/c1-19-13-7-5-11(6-8-13)14-17-18-15(20-14)21-10-12-4-2-3-9-16-12/h2-9H,10H2,1H3
InChIKeyWNGAWSISOKKQIB-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.43
Rot. Bonds5

About 2-(4-methoxyphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole

2-(4-methoxyphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole (PubChem CID 859860) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
PubChem CID859860
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name2-(4-methoxyphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCc3ccccn3)o2)cc1
InChIInChI=1S/C15H13N3O2S/c1-19-13-7-5-11(6-8-13)14-17-18-15(20-14)21-10-12-4-2-3-9-16-12/h2-9H,10H2,1H3
InChIKeyWNGAWSISOKKQIB-UHFFFAOYSA-N
XLogP3.43
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methoxyphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole (CID 859860) is 2-(4-methoxyphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methoxyphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc(SCc3ccccn3)o2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is WNGAWSISOKKQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-19-13-7-5-11(6-8-13)14-17-18-15(20-14)21-10-12-4-2-3-9-16-12/h2-9H,10H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole?
2-(4-methoxyphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 299.36 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 859860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).