(1,4-Diazepan-1-yl)(thiophen-2-yl)methanone - ≥98% , CAS No.683274-51-3

CAS: 683274-51-3 Cat. No.: D1365983 Peso molecular: 210.3 Número EC: 672-857-4 PubChem CID: 2795677

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1CNCCN(C1)C(=O)C2=CC=CS2
• IUPAC Name: 1,4-diazepan-1-yl(thiophen-2-yl)methanone
• InChIKey: WSYAIIHKVJXWDY-UHFFFAOYSA-N
• INCHI: 1S/C10H14N2OS/c13-10(9-3-1-8-14-9)12-6-2-4-11-5-7-12/h1,3,8,11H,2,4-7H2
• Isómeros SMILES: C1CNCCN(C1)C(=O)C2=CC=CS2
• PubChem CID: 2795677
• Peso molecular: 210.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxamides
• Alternative Parents: 2-heteroaryl carboxamides 1,4-diazepanes Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-heteroaryl carboxamide - Thiophene carboxamide - 1,4-diazepane - Diazepane - Tertiary carboxylic acid amide - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Secondary aliphatic amine - Secondary amine - Azacycle - Organonitrogen compound - Organic oxide - Amine - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thiophene carboxamides. These are compounds containing a thiophene ring which bears a carboxamide.
• 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: 210.300 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 210.083 Da
• Monoisotopic Mass: 210.083 Da
• Topological Polar Surface Area: 60.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 210.000
• 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