3-[4-(Methylsulfonyl)phenyl]-5-(1-boc-4-piperidyl)-1,2,4-oxadiazole - ≥95% , CAS No.1272756-23-6

CAS: 1272756-23-6 Cat. No.: M180969 Molecular Weight: 407.5 PubChem CID: 74788424

GRADE & PURITY ≥95%

Synonyms

1-Piperidinecarboxylic acid, 4-[3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]-, 1,1-dimethylethyl ester | C19H25N3O5S | FT-0760803 | AS-32523 | AMY20242 | SY012965 | DTXSID301109090 | tert-butyl 4-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pipe

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-Piperidinecarboxylic acid, 4-[3-[4-(methylsulfonyl)phenyl]-1, 2, 4-oxadiazol-5-yl]-, 1, 1-dimethylethyl ester | C19H25N3O5S | FT-0760803 | AS-32523 | AMY20242 | SY012965 | DTXSID301109090 | tert-butyl 4-[3-(4-methylsulfonylphenyl)-1, 2, 4-oxadiazol-5-yl]pipe

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(CC1)C2=NC(=NO2)C3=CC=C(C=C3)S(=O)(=O)C
• IUPAC Name: tert-butyl 4-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
• InChIKey: ZOKZMUNOECGKIO-UHFFFAOYSA-N
• INCHI: 1S/C19H25N3O5S/c1-19(2,3)26-18(23)22-11-9-14(10-12-22)17-20-16(21-27-17)13-5-7-15(8-6-13)28(4,24)25/h5-8,14H,9-12H2,1-4H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC(CC1)C2=NC(=NO2)C3=CC=C(C=C3)S(=O)(=O)C
• PubChem CID: 74788424
• Molecular Weight: 407.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Oxadiazoles
        • Level5 1,2,4-oxadiazoles
          • Level6 Phenyloxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: 1,2,4-oxadiazoles
• Direct Parent: Phenyloxadiazoles
• Alternative Parents: Piperidinecarboxylic acids Benzenesulfonyl compounds Sulfones Heteroaromatic compounds Carbamate esters Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-oxadiazole - Piperidinecarboxylic acid - Benzenesulfonyl group - Monocyclic benzene moiety - Piperidine - Benzenoid - Sulfone - Heteroaromatic compound - Carbamic acid ester - Sulfonyl - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 407.500 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 407.151 Da
• Monoisotopic Mass: 407.151 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 641.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1