6H05 - ≥99% , CAS No.1469338-01-9

CAS: 1469338-01-9 Cat. No.: H692384 Molecular Weight: 476.1 PubChem CID: 73443124

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Specifications & Purity

≥99%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥99%

Product Properties

• ALogP: 3.1

Names and Identifiers

• Canonical Smiles: CN(C)CCSSCCNC(=O)C1CCN(CC1)C(=O)CSC2=CC=C(C=C2)Cl
• IUPAC Name: 1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide
• InChIKey: WEEYMZOUPNIHLG-UHFFFAOYSA-N
• INCHI: 1S/C20H30ClN3O2S3/c1-23(2)12-14-29-28-13-9-22-20(26)16-7-10-24(11-8-16)19(25)15-27-18-5-3-17(21)4-6-18/h3-6,16H,7-15H2,1-2H3,(H,22,26)
• Isomeric SMILES: CN(C)CCSSCCNC(=O)C1CCN(CC1)C(=O)CSC2=CC=C(C=C2)Cl
• PubChem CID: 73443124
• Molecular Weight: 476.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass N-acylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: N-acylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acylpiperidines
• Alternative Parents: Piperidinecarboxamides Thiophenol ethers Alkylarylthioethers Chlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Dialkyldisulfides Sulfenyl compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-piperidine - Piperidinecarboxamide - Aryl thioether - Thiophenol ether - Alkylarylthioether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Tertiary aliphatic amine - Dialkyldisulfide - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Organic disulfide - Azacycle - Carboxylic acid derivative - Sulfenyl compound - Thioether - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acylpiperidines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine.
• 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: 476.100 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 475.119 Da
• Monoisotopic Mass: 475.119 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 497.000
• 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