5-benzylsulfanyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)pentan-1-one

C20H20N2O2S — CID 16736928

IUPAC5-benzylsulfanyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)pentan-1-one
SMILESO=C(CCCCSCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C20H20N2O2S/c23-18(11-5-7-13-25-15-16-8-2-1-3-9-16)20-22-14-19(24-20)17-10-4-6-12-21-17/h1-4,6,8-10,12,14H,5,7,11,13,15H2
InChIKeyNLMGKBWZZZUXAF-UHFFFAOYSA-N
MW352.46 g/mol
LogP5.02
Rot. Bonds9

About 5-benzylsulfanyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)pentan-1-one

5-benzylsulfanyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)pentan-1-one (PubChem CID 16736928) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 5-benzylsulfanyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)pentan-1-one.

Molecular Properties

Compound Name5-benzylsulfanyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)pentan-1-one
PubChem CID16736928
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name5-benzylsulfanyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)pentan-1-one
SMILESO=C(CCCCSCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C20H20N2O2S/c23-18(11-5-7-13-25-15-16-8-2-1-3-9-16)20-22-14-19(24-20)17-10-4-6-12-21-17/h1-4,6,8-10,12,14H,5,7,11,13,15H2
InChIKeyNLMGKBWZZZUXAF-UHFFFAOYSA-N
XLogP5.02
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.46
LogP ≤ 55.02
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 5-benzylsulfanyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)pentan-1-one?
The IUPAC name of 5-benzylsulfanyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)pentan-1-one (CID 16736928) is 5-benzylsulfanyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)pentan-1-one.
What is the SMILES notation for 5-benzylsulfanyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)pentan-1-one?
The canonical SMILES for 5-benzylsulfanyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)pentan-1-one is O=C(CCCCSCc1ccccc1)c1ncc(-c2ccccn2)o1.
What is the InChIKey of 5-benzylsulfanyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)pentan-1-one?
The InChIKey is NLMGKBWZZZUXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c23-18(11-5-7-13-25-15-16-8-2-1-3-9-16)20-22-14-19(24-20)17-10-4-6-12-21-17/h1-4,6,8-10,12,14H,5,7,11,13,15H2.
What are the key properties of 5-benzylsulfanyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)pentan-1-one?
5-benzylsulfanyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)pentan-1-one has a molecular weight of 352.46 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)pentan-1-one is sourced from PubChem (CID 16736928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).