Deacetyl-N,O-didemethyldiltiazem , CAS No.86408-42-6

CAS: 86408-42-6 Cat. No.: D1237135 PubChem CID: 10472681

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CNCCN1C2=CC=CC=C2SC(C(C1=O)O)C3=CC=C(C=C3)O
• IUPAC Name: (2S,3S)-3-hydroxy-2-(4-hydroxyphenyl)-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
• InChIKey: ZTRZZXJIQHVVGS-SJORKVTESA-N
• INCHI: 1S/C18H20N2O3S/c1-19-10-11-20-14-4-2-3-5-15(14)24-17(16(22)18(20)23)12-6-8-13(21)9-7-12/h2-9,16-17,19,21-22H,10-11H2,1H3/t16-,17+/m1/s1
• Isomeric SMILES: CNCCN1C2=CC=CC=C2S[C@H]([C@H](C1=O)O)C3=CC=C(C=C3)O
• Alternate CAS: 86408-42-6
• PubChem CID: 10472681

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazepines
• Alternative Parents: Alkylarylthioethers 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Tertiary carboxylic acid amides Secondary alcohols Lactams Amino acids and derivatives Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiazepine - Aryl thioether - Phenol - Alkylarylthioether - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Secondary alcohol - Carboxamide group - Lactam - Azacycle - Thioether - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Alcohol - Carbonyl group - Organic nitrogen compound - Amine - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazepines. These are organic compounds containing a benzene fused to a thiazepine ring (a seven-membered ring with a nitrogen atom and a sulfur atom replacing two carbon atoms).
• 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: 344.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 344.119 Da
• Monoisotopic Mass: 344.119 Da
• Topological Polar Surface Area: 98.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 428.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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