N,N-dipropyl-10H-phenothiazine-10-carboxamide , CAS No.81225-62-9

CAS: 81225-62-9 Cat. No.: N668682 Molecular Weight: 326.5

Synonyms

N,N-dipropyl-10H-phenothiazine-10-carboxamide | N,N-dipropylphenothiazine-10-carboxamide | BDBM50308412 | STL064303 | AKOS000499526 | CCG-355713 | PD187121 | N,N-Dipropyl-1''H-phenothiazine-1''-carboxamide | F3035-1161 | Z111669414

Storage

Room temperature

Specifications

Synonyms

N, N-dipropyl-10H-phenothiazine-10-carboxamide | N, N-dipropylphenothiazine-10-carboxamide | BDBM50308412 | STL064303 | AKOS000499526 | CCG-355713 | PD187121 | N, N-Dipropyl-1''H-phenothiazine-1''-carboxamide | F3035-1161 | Z111669414

Storage

Room temperature

Product Properties

• ALogP: 4.8

Names and Identifiers

• Canonical Smiles: CCCN(CCC)C(=O)N1C2=CC=CC=C2SC3=CC=CC=C31
• IUPAC Name: N,N-dipropylphenothiazine-10-carboxamide
• InChIKey: VELWLEWVSKZOLN-UHFFFAOYSA-N
• INCHI: 1S/C19H22N2OS/c1-3-13-20(14-4-2)19(22)21-15-9-5-7-11-17(15)23-18-12-8-6-10-16(18)21/h5-12H,3-4,13-14H2,1-2H3
• Isomeric SMILES: CCCN(CCC)C(=O)N1C2=CC=CC=C2SC3=CC=CC=C31
• Molecular Weight: 326.5
• Reaxy-Rn: 20206397
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20206397&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazines
      • Subclass Phenothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazines
• Subclass: Phenothiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenothiazines
• Alternative Parents: Diarylthioethers Benzenoids 1,4-thiazines Ureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenothiazine - Diarylthioether - Aryl thioether - Para-thiazine - Benzenoid - Carbonic acid derivative - Urea - Thioether - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine 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

Associated Targets(Human)

BCHE Tclin Cholinesterase (1 Activities)

Discover Target: BCHE

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 326.500 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 326.145 Da
• Monoisotopic Mass: 326.145 Da
• Topological Polar Surface Area: 48.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 375.000
• 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