2-(2-(2,6-dimethylmorpholino)acetamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide , CAS No.315683-12-6

CAS: 315683-12-6 Cat. No.: D969850 Peso molecular: 337.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1CN(CC(O1)C)CC(=O)NC2=C(C3=C(S2)CCC3)C(=O)N
• IUPAC Name: 2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
• InChIKey: RACLNFSSOZJNHU-UHFFFAOYSA-N
• INCHI: 1S/C16H23N3O3S/c1-9-6-19(7-10(2)22-9)8-13(20)18-16-14(15(17)21)11-4-3-5-12(11)23-16/h9-10H,3-8H2,1-2H3,(H2,17,21)(H,18,20)
• Peso molecular: 337.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Thiophene carboxamides N-arylamides Morpholines Vinylogous amides Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Primary carboxylic acid amides Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - N-arylamide - Morpholine - Oxazinane - Heteroaromatic compound - Thiophene - Vinylogous amide - Carboxamide group - Primary carboxylic acid amide - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Ether - Dialkyl ether - Organoheterocyclic compound - Azacycle - Carbonyl group - Amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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: 337.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 337.146 Da
• Monoisotopic Mass: 337.146 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 465.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1