2-(7-phenylheptylsulfinyl)-5-pyridin-2-yl-1,3,4-oxadiazole

C20H23N3O2S — CID 71416139

IUPAC2-(7-phenylheptylsulfinyl)-5-pyridin-2-yl-1,3,4-oxadiazole
SMILESO=S(CCCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIInChI=1S/C20H23N3O2S/c24-26(20-23-22-19(25-20)18-14-8-9-15-21-18)16-10-3-1-2-5-11-17-12-6-4-7-13-17/h4,6-9,12-15H,1-3,5,10-11,16H2
InChIKeyIZJWCNDHBBYSNY-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.43
Rot. Bonds10

About 2-(7-phenylheptylsulfinyl)-5-pyridin-2-yl-1,3,4-oxadiazole

2-(7-phenylheptylsulfinyl)-5-pyridin-2-yl-1,3,4-oxadiazole (PubChem CID 71416139) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-(7-phenylheptylsulfinyl)-5-pyridin-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(7-phenylheptylsulfinyl)-5-pyridin-2-yl-1,3,4-oxadiazole
PubChem CID71416139
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name2-(7-phenylheptylsulfinyl)-5-pyridin-2-yl-1,3,4-oxadiazole
SMILESO=S(CCCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIInChI=1S/C20H23N3O2S/c24-26(20-23-22-19(25-20)18-14-8-9-15-21-18)16-10-3-1-2-5-11-17-12-6-4-7-13-17/h4,6-9,12-15H,1-3,5,10-11,16H2
InChIKeyIZJWCNDHBBYSNY-UHFFFAOYSA-N
XLogP4.43
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-phenylheptylsulfinyl)-5-pyridin-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-(7-phenylheptylsulfinyl)-5-pyridin-2-yl-1,3,4-oxadiazole (CID 71416139) is 2-(7-phenylheptylsulfinyl)-5-pyridin-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(7-phenylheptylsulfinyl)-5-pyridin-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-(7-phenylheptylsulfinyl)-5-pyridin-2-yl-1,3,4-oxadiazole is O=S(CCCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1.
What is the InChIKey of 2-(7-phenylheptylsulfinyl)-5-pyridin-2-yl-1,3,4-oxadiazole?
The InChIKey is IZJWCNDHBBYSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c24-26(20-23-22-19(25-20)18-14-8-9-15-21-18)16-10-3-1-2-5-11-17-12-6-4-7-13-17/h4,6-9,12-15H,1-3,5,10-11,16H2.
What are the key properties of 2-(7-phenylheptylsulfinyl)-5-pyridin-2-yl-1,3,4-oxadiazole?
2-(7-phenylheptylsulfinyl)-5-pyridin-2-yl-1,3,4-oxadiazole has a molecular weight of 369.49 g/mol, XLogP of 4.43, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-phenylheptylsulfinyl)-5-pyridin-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 71416139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).