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

C22H24N2O2S — CID 16738134

IUPAC7-(2-methylsulfanylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
SMILESCSc1ccccc1CCCCCCC(=O)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C22H24N2O2S/c1-27-21-14-7-6-11-17(21)10-4-2-3-5-13-19(25)22-24-16-20(26-22)18-12-8-9-15-23-18/h6-9,11-12,14-16H,2-5,10,13H2,1H3
InChIKeyVFFCAWRKSCCZHW-UHFFFAOYSA-N
MW380.51 g/mol
LogP5.83
Rot. Bonds10

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

7-(2-methylsulfanylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one (PubChem CID 16738134) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 7-(2-methylsulfanylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one.

Molecular Properties

Compound Name7-(2-methylsulfanylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
PubChem CID16738134
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name7-(2-methylsulfanylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
SMILESCSc1ccccc1CCCCCCC(=O)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C22H24N2O2S/c1-27-21-14-7-6-11-17(21)10-4-2-3-5-13-19(25)22-24-16-20(26-22)18-12-8-9-15-23-18/h6-9,11-12,14-16H,2-5,10,13H2,1H3
InChIKeyVFFCAWRKSCCZHW-UHFFFAOYSA-N
XLogP5.83
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 55.83
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-(benzyloxy)phenyl)propane
CID 16735159
Methyl 2-{7-oxo-7-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]heptyl}benzoate
CID 16736221
3-(4-(Phenoxymethyl)phenyl)-1-(5-(pyridin-2-yl)oxazol-2-yl)propan-1-one
CID 16736226
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
Pyridine, 4-(5-phenyl-2-oxazolyl)-
CID 156519
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-(3-(benzyloxy)phenyl)-propane
CID 16735160
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-3-(4-phenoxyphenyl)propane
CID 16735161
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-3-(4-benzylphenyl)propane
CID 16735162

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylsulfanylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The IUPAC name of 7-(2-methylsulfanylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one (CID 16738134) is 7-(2-methylsulfanylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one.
What is the SMILES notation for 7-(2-methylsulfanylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The canonical SMILES for 7-(2-methylsulfanylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one is CSc1ccccc1CCCCCCC(=O)c1ncc(-c2ccccn2)o1.
What is the InChIKey of 7-(2-methylsulfanylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The InChIKey is VFFCAWRKSCCZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-27-21-14-7-6-11-17(21)10-4-2-3-5-13-19(25)22-24-16-20(26-22)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-methylsulfanylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
7-(2-methylsulfanylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one has a molecular weight of 380.51 g/mol, XLogP of 5.83, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylsulfanylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one is sourced from PubChem (CID 16738134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).