6-(benzenesulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one

C20H20N2O3S — CID 16737614

IUPAC6-(benzenesulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one
SMILESO=C(CCCCCS(=O)c1ccccc1)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C20H20N2O3S/c23-18(20-22-15-19(25-20)17-11-6-7-13-21-17)12-5-2-8-14-26(24)16-9-3-1-4-10-16/h1,3-4,6-7,9-11,13,15H,2,5,8,12,14H2
InChIKeyWPCBMXLUQSPZRO-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.29
Rot. Bonds9

About 6-(benzenesulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one

6-(benzenesulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one (PubChem CID 16737614) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 6-(benzenesulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one.

Molecular Properties

Compound Name6-(benzenesulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one
PubChem CID16737614
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name6-(benzenesulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one
SMILESO=C(CCCCCS(=O)c1ccccc1)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C20H20N2O3S/c23-18(20-22-15-19(25-20)17-11-6-7-13-21-17)12-5-2-8-14-26(24)16-9-3-1-4-10-16/h1,3-4,6-7,9-11,13,15H,2,5,8,12,14H2
InChIKeyWPCBMXLUQSPZRO-UHFFFAOYSA-N
XLogP4.29
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.29
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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Related Compounds

OL-135
CID 10427006
1-[5-(Pyridin-2-yl)-1,3-oxazol-2-yl]-7-[3-(trifluoromethyl)phenyl]heptan-1-one
CID 16735158
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-3-(4-benzylphenyl)propane
CID 16735162
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(3-hexylphenyl)heptane
CID 16735350
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(o-tolyl)heptane
CID 16735381
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(p-tolyl)heptane
CID 16735382
7-(4-Aminophenyl)-1-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]heptan-1-one
CID 16735384
7-(3-Fluorophenyl)-1-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]heptan-1-one
CID 16735386
alpha-Ketooxazole, 5ll
CID 16735550
alpha-Ketooxazole, 5mm
CID 16735551
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(2-pyridyl)hept-6-yne
CID 16735618
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(2-fluorophenyl)hept-6-yne
CID 16735620

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one?
The IUPAC name of 6-(benzenesulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one (CID 16737614) is 6-(benzenesulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one.
What is the SMILES notation for 6-(benzenesulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one?
The canonical SMILES for 6-(benzenesulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one is O=C(CCCCCS(=O)c1ccccc1)c1ncc(-c2ccccn2)o1.
What is the InChIKey of 6-(benzenesulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one?
The InChIKey is WPCBMXLUQSPZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c23-18(20-22-15-19(25-20)17-11-6-7-13-21-17)12-5-2-8-14-26(24)16-9-3-1-4-10-16/h1,3-4,6-7,9-11,13,15H,2,5,8,12,14H2.
What are the key properties of 6-(benzenesulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one?
6-(benzenesulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one has a molecular weight of 368.46 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one is sourced from PubChem (CID 16737614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).