7-(4-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one

C22H24N2O4S — CID 16735551

IUPAC7-(4-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
SMILESCS(=O)(=O)c1ccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)cc1
InChIInChI=1S/C22H24N2O4S/c1-29(26,27)18-13-11-17(12-14-18)8-4-2-3-5-10-20(25)22-24-16-21(28-22)19-9-6-7-15-23-19/h6-7,9,11-16H,2-5,8,10H2,1H3
InChIKeyPMVVOJDCVSDECR-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.52
Rot. Bonds10

About 7-(4-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one

7-(4-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one (PubChem CID 16735551) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 7-(4-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one.

Molecular Properties

Compound Name7-(4-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
PubChem CID16735551
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name7-(4-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
SMILESCS(=O)(=O)c1ccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)cc1
InChIInChI=1S/C22H24N2O4S/c1-29(26,27)18-13-11-17(12-14-18)8-4-2-3-5-10-20(25)22-24-16-21(28-22)19-9-6-7-15-23-19/h6-7,9,11-16H,2-5,8,10H2,1H3
InChIKeyPMVVOJDCVSDECR-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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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The IUPAC name of 7-(4-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one (CID 16735551) is 7-(4-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one.
What is the SMILES notation for 7-(4-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The canonical SMILES for 7-(4-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one is CS(=O)(=O)c1ccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)cc1.
What is the InChIKey of 7-(4-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The InChIKey is PMVVOJDCVSDECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-29(26,27)18-13-11-17(12-14-18)8-4-2-3-5-10-20(25)22-24-16-21(28-22)19-9-6-7-15-23-19/h6-7,9,11-16H,2-5,8,10H2,1H3.
What are the key properties of 7-(4-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
7-(4-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-(4-methylsulfonylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one is sourced from PubChem (CID 16735551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).