WAY-339503 - 10mM in DMSO , CAS No.863589-52-0

CAS: 863589-52-0 Cat. No.: W426417 Formula: C₂₀H₁₅N₃O₂S Molecular Weight: 361.417 PubChem CID: 3514815

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Antitumor histone acetyl transferase inhibitors; modulator of acetyltransferase/deacetylase activity; sirtuin modulators; sirtuin modulators; sirtuin modulators; sirtuin modulators; sirtuin modulators;

Specifications

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Product Properties

ALogP

3.655

HBD Count

1

Rotatable Bond

4

Names and Identifiers

Pubchem Sid

528768009

Canonical Smiles

COC1=CC=CC(=C1)C(=O)NC2=CC=CC(=C2)C3=NC4=C(S3)N=CC=C4

IUPAC Name

3-methoxy-N-[3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]benzamide

InChIKey

FHUQJHXYDFDWJO-UHFFFAOYSA-N

INCHI

1S/C20H15N3O2S/c1-25-16-8-3-5-13(12-16)18(24)22-15-7-2-6-14(11-15)19-23-17-9-4-10-21-20(17)26-19/h2-12H,1H3,(H,22,24)

Isomeric SMILES

COC1=CC=CC(=C1)C(=O)NC2=CC=CC(=C2)C3=NC4=C(S3)N=CC=C4

PubChem CID

3514815

Molecular Weight

361.417

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Benzamides Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Pyridines and derivatives Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzanilide - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Pyridine - Thiazole - Heteroaromatic compound - Azole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 361.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 361.088 Da
• Monoisotopic Mass: 361.088 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 492.000
• 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