CID 25010688 , CAS No.801991-87-7

CAS: 801991-87-7 Cat. No.: C1008721 PubChem CID: 25010688

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Type d'action

ACTIVATOR

Noms et identifiants

Sourires canoniques

CN(C)CCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F

IUPAC Name

N,N-dimethyl-2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanamine

InChIKey

HUDONDPCYIGAMQ-UHFFFAOYSA-N

INCHI

1S/C24H31F3N4S/c1-28(2)12-13-30-16-14-29(15-17-30)10-5-11-31-20-6-3-4-7-22(20)32-23-9-8-19(18-21(23)31)24(25,26)27/h3-4,6-9,18H,5,10-17H2,1-2H3

Isomères SMILES

CN(C)CCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F

PubChem CID

25010688

Termes d'entrée MeSH

N,N-dimethyl-2-(4-(3-(2-(trifluoromethyl)-10H-phenothiazin-10-yl)propyl)piperazin-1-yl)ethan-1-amine;NUPR1 inhibitor ZZW-115;ZZW-115

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzothiazines
• Subclass: Phenothiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenothiazines
• Alternative Parents: Alkyldiarylamines Diarylthioethers N-alkylpiperazines Benzenoids 1,4-thiazines Trialkylamines Azacyclic compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenothiazine - Alkyldiarylamine - Diarylthioether - Aryl thioether - Tertiary aliphatic/aromatic amine - N-alkylpiperazine - Para-thiazine - 1,4-diazinane - Piperazine - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Thioether - Azacycle - Hydrocarbon derivative - Alkyl halide - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Amine - 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

Propriétés chimiques et physiques

• Poids moléculaire: 464.600 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 464.222 Da
• Monoisotopic Mass: 464.222 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 582.000
• 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