Home > Compound List > Compound details
849925-03-7 molecular structure
click picture or here to close

4-[3-(4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidine

ChemBase ID: 10532
Molecular Formular: C14H17N3O3S
Molecular Mass: 307.36808
Monoisotopic Mass: 307.09906242
SMILES and InChIs

SMILES:
c1c(ccc(c1)S(=O)(=O)C)c1nc(on1)C1CCNCC1
Canonical SMILES:
CS(=O)(=O)c1ccc(cc1)c1noc(n1)C1CCNCC1
InChI:
InChI=1S/C14H17N3O3S/c1-21(18,19)12-4-2-10(3-5-12)13-16-14(20-17-13)11-6-8-15-9-7-11/h2-5,11,15H,6-9H2,1H3
InChIKey:
OPQYOULELHGKEU-UHFFFAOYSA-N

Cite this record

CBID:10532 http://www.chembase.cn/molecule-10532.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[3-(4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidine
IUPAC Traditional name
4-[3-(4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidine
Synonyms
3-[4-(Methylsulphonyl)phenyl]-5-(piperidin-4-yl)-1,2,4-oxadiazole
4-{3-[4-(Methylsulphonyl)phenyl]-1,2,4-oxadiazol-5-yl}piperidine
4-{3-[4-(Methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}piperidine
CAS Number
849925-03-7
MDL Number
MFCD03426082
PubChem SID
160973839
PubChem CID
2761149

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761149 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.66794  H Acceptors
H Donor LogD (pH = 5.5) -2.0841947 
LogD (pH = 7.4) -1.071457  Log P 1.2298379 
Molar Refractivity 90.9611 cm3 Polarizability 31.64455 Å3
Polar Surface Area 85.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
128-131°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle