7-(2-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one

C22H24N2O4S — CID 16737011

IUPAC7-(2-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
SMILESCS(=O)(=O)c1ccccc1CCCCCCC(=O)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C22H24N2O4S/c1-29(26,27)21-14-7-6-11-17(21)10-4-2-3-5-13-19(25)22-24-16-20(28-22)18-12-8-9-15-23-18/h6-9,11-12,14-16H,2-5,10,13H2,1H3
InChIKeyXBJWLVYGLGRDLJ-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.52
Rot. Bonds10

About 7-(2-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one

7-(2-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one (PubChem CID 16737011) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 7-(2-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one.

Molecular Properties

Compound Name7-(2-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
PubChem CID16737011
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name7-(2-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
SMILESCS(=O)(=O)c1ccccc1CCCCCCC(=O)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C22H24N2O4S/c1-29(26,27)21-14-7-6-11-17(21)10-4-2-3-5-13-19(25)22-24-16-20(28-22)18-12-8-9-15-23-18/h6-9,11-12,14-16H,2-5,10,13H2,1H3
InChIKeyXBJWLVYGLGRDLJ-UHFFFAOYSA-N
XLogP4.52
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
Methyl 2-{7-oxo-7-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]heptyl}benzoate
CID 16736221
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(3-chlorophenyl)heptane
CID 16736447
3-(4-Phenylphenyl)-1-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]propan-1-one
CID 16737951
6-[2-(7-Phenylheptanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid
CID 16110715
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-(1-naphthyl)heptane
CID 16735380
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
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(4-methoxyphenyl)heptane
CID 16735383

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The IUPAC name of 7-(2-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one (CID 16737011) is 7-(2-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one.
What is the SMILES notation for 7-(2-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The canonical SMILES for 7-(2-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one is CS(=O)(=O)c1ccccc1CCCCCCC(=O)c1ncc(-c2ccccn2)o1.
What is the InChIKey of 7-(2-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The InChIKey is XBJWLVYGLGRDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-29(26,27)21-14-7-6-11-17(21)10-4-2-3-5-13-19(25)22-24-16-20(28-22)18-12-8-9-15-23-18/h6-9,11-12,14-16H,2-5,10,13H2,1H3.
What are the key properties of 7-(2-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
7-(2-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one has a molecular weight of 412.51 g/mol, XLogP of 4.52, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one is sourced from PubChem (CID 16737011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).