N-(2-aminoethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide , CAS No.1231488-78-0

CAS: 1231488-78-0 Cat. No.: N1013097 Peso molecular: 286.4 PubChem CID: 22262506

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1C2C(C(S1)CCCCC(=O)NCCN)NC(=O)N2
• IUPAC Name: N-(2-aminoethyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• InChIKey: BNCJEZWKLUBUBB-UHFFFAOYSA-N
• INCHI: 1S/C12H22N4O2S/c13-5-6-14-10(17)4-2-1-3-9-11-8(7-19-9)15-12(18)16-11/h8-9,11H,1-7,13H2,(H,14,17)(H2,15,16,18)
• Isómeros SMILES: C1C2C(C(S1)CCCCC(=O)NCCN)NC(=O)N2
• PubChem CID: 22262506
• Peso molecular: 286.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Biotin and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Biotin and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Biotin and derivatives
• Alternative Parents: Thienoimidazolidines N-acyl amines Imidazolidinones Thiophenes Thiolanes Ureas Secondary carboxylic acid amides Amino acids and derivatives Dialkylthioethers Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Biotin_derivative - Thienoimidazolidine - Fatty amide - Fatty acyl - Imidazolidinone - N-acyl-amine - Imidazolidine - Thiophene - Thiolane - Amino acid or derivatives - Carboxamide group - Urea - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Dialkylthioether - Thioether - Primary aliphatic amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 286.400 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 286.146 Da
• Monoisotopic Mass: 286.146 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 340.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1