WAY-658650 - ≥98% , CAS No.476319-66-1

CAS: 476319-66-1 Cat. No.: W417911 Summenformel: C₁₅H₁₀N₄O₃S Molekulargewicht: 326.33 PubChem CID: 3462249

GRADE & PURITY ≥98%

Synonyms

4-nitro-N-[4-(2-pyridyl)thiazol-2-yl]benzamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

cytotoxicity and anti-metastatic properties; anti-tubercular agent; antimycobacterial and antiplasmodial agent; antagonist for adenosine A1 and A3 receptors;

Specifications

Synonyme

4-nitro-N-[4-(2-pyridyl)thiazol-2-yl]benzamide

Spezifikationen & Reinheit

≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Produkteigenschaften

ALogP

2.731

HBD-Zahl

1

Rotationsfähige Bindung

4

Namen und Kennungen

Pubchem Sid

488194413

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488194413

Kanonisches Lächeln

C1=CC=NC(=C1)C2=CSC(=N2)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

IUPAC Name

4-nitro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide

InChIKey

JQVGGGLUCDRLSD-UHFFFAOYSA-N

INCHI

1S/C15H10N4O3S/c20-14(10-4-6-11(7-5-10)19(21)22)18-15-17-13(9-23-15)12-3-1-2-8-16-12/h1-9H,(H,17,18,20)

Isomere SMILES

C1=CC=NC(=C1)C2=CSC(=N2)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

PubChem CID

3462249

Molekulargewicht

326.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Benzamides Benzoyl derivatives Nitroaromatic compounds 2,4-disubstituted thiazoles Pyridines and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic zwitterions Organonitrogen compounds Organic salts Organic oxides Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - 2,4-disubstituted 1,3-thiazole - Pyridine - Azole - Heteroaromatic compound - Thiazole - Carboxamide group - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Organoheterocyclic compound - Organic oxoazanium - Carboxylic acid derivative - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic salt - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic zwitterion - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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

Zugehörige Ziele (menschlich)

ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

Discover Target: ADORA1

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

ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

Discover Target: ADORA2A

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

ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

Discover Target: ADORA3

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

Zugehörige Ziele (nicht menschlich)

Mycobacterium tuberculosis (203094 Activities)

Explore this target

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 326.300 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 326.047 Da
• Monoisotopic Mass: 326.047 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 437.000
• 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