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

C16H15N3O3S — CID 650688

IUPAC2-(3,5-dimethoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESCOc1cc(OC)cc(-c2nnc(SCc3cccnc3)o2)c1
InChIInChI=1S/C16H15N3O3S/c1-20-13-6-12(7-14(8-13)21-2)15-18-19-16(22-15)23-10-11-4-3-5-17-9-11/h3-9H,10H2,1-2H3
InChIKeyMXTIVYBTUHKIEB-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.44
Rot. Bonds6

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

2-(3,5-dimethoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole (PubChem CID 650688) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
PubChem CID650688
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name2-(3,5-dimethoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESCOc1cc(OC)cc(-c2nnc(SCc3cccnc3)o2)c1
InChIInChI=1S/C16H15N3O3S/c1-20-13-6-12(7-14(8-13)21-2)15-18-19-16(22-15)23-10-11-4-3-5-17-9-11/h3-9H,10H2,1-2H3
InChIKeyMXTIVYBTUHKIEB-UHFFFAOYSA-N
XLogP3.44
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole (CID 650688) is 2-(3,5-dimethoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole is COc1cc(OC)cc(-c2nnc(SCc3cccnc3)o2)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is MXTIVYBTUHKIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-20-13-6-12(7-14(8-13)21-2)15-18-19-16(22-15)23-10-11-4-3-5-17-9-11/h3-9H,10H2,1-2H3.
What are the key properties of 2-(3,5-dimethoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole?
2-(3,5-dimethoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 329.38 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 650688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).