1-[[5-(pyridin-2-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one

C11H11N3O2S — CID 1467872

IUPAC1-[[5-(pyridin-2-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(Cc2ccccn2)o1
InChIInChI=1S/C11H11N3O2S/c1-8(15)7-17-11-14-13-10(16-11)6-9-4-2-3-5-12-9/h2-5H,6-7H2,1H3
InChIKeyUIRODHLNQWEFMG-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.74
Rot. Bonds5

About 1-[[5-(pyridin-2-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one

1-[[5-(pyridin-2-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one (PubChem CID 1467872) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 1-[[5-(pyridin-2-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-(pyridin-2-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
PubChem CID1467872
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name1-[[5-(pyridin-2-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(Cc2ccccn2)o1
InChIInChI=1S/C11H11N3O2S/c1-8(15)7-17-11-14-13-10(16-11)6-9-4-2-3-5-12-9/h2-5H,6-7H2,1H3
InChIKeyUIRODHLNQWEFMG-UHFFFAOYSA-N
XLogP1.74
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(pyridin-2-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-(pyridin-2-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one (CID 1467872) is 1-[[5-(pyridin-2-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-(pyridin-2-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-(pyridin-2-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one is CC(=O)CSc1nnc(Cc2ccccn2)o1.
What is the InChIKey of 1-[[5-(pyridin-2-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one?
The InChIKey is UIRODHLNQWEFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-8(15)7-17-11-14-13-10(16-11)6-9-4-2-3-5-12-9/h2-5H,6-7H2,1H3.
What are the key properties of 1-[[5-(pyridin-2-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one?
1-[[5-(pyridin-2-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one has a molecular weight of 249.30 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(pyridin-2-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 1467872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).