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

C15H13N3O2S — CID 647696

IUPAC2-(3-methoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESCOc1cccc(-c2nnc(SCc3cccnc3)o2)c1
InChIInChI=1S/C15H13N3O2S/c1-19-13-6-2-5-12(8-13)14-17-18-15(20-14)21-10-11-4-3-7-16-9-11/h2-9H,10H2,1H3
InChIKeyRVLIWJFYIDNPII-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.43
Rot. Bonds5

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

2-(3-methoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole (PubChem CID 647696) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
PubChem CID647696
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name2-(3-methoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESCOc1cccc(-c2nnc(SCc3cccnc3)o2)c1
InChIInChI=1S/C15H13N3O2S/c1-19-13-6-2-5-12(8-13)14-17-18-15(20-14)21-10-11-4-3-7-16-9-11/h2-9H,10H2,1H3
InChIKeyRVLIWJFYIDNPII-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-(3-methoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3-methoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole (CID 647696) is 2-(3-methoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-methoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-methoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole is COc1cccc(-c2nnc(SCc3cccnc3)o2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is RVLIWJFYIDNPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-19-13-6-2-5-12(8-13)14-17-18-15(20-14)21-10-11-4-3-7-16-9-11/h2-9H,10H2,1H3.
What are the key properties of 2-(3-methoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole?
2-(3-methoxyphenyl)-5-(pyridin-3-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-(3-methoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 647696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).