4-{[4-(2-Pyridinyl)-1,3-thiazol-2-yl]amino}phenol , CAS No.315702-79-5

CAS: 315702-79-5 Cat. No.: P668418 Molecular Weight: 269.32

Synonyms

4-((4-(Pyridin-2-yl)thiazol-2-yl)amino)phenol | 4-{[4-(2-Pyridinyl)-1,3-thiazol-2-yl]amino}phenol | CBMicro_027402 | Oprea1_502397 | Oprea1_595841 | cid_704363 | GLAADHPXEHHDBC-UHFFFAOYSA-N | BDBM50312873 | WAY-297696-A | AKOS000565391 | BIM-0027294.P001

Storage

Room temperature

Specifications

Synonyms

4-((4-(Pyridin-2-yl)thiazol-2-yl)amino)phenol | 4-{[4-(2-Pyridinyl)-1, 3-thiazol-2-yl]amino}phenol | CBMicro_027402 | Oprea1_502397 | Oprea1_595841 | cid_704363 | GLAADHPXEHHDBC-UHFFFAOYSA-N | BDBM50312873 | WAY-297696-A | AKOS000565391 | BIM-0027294.P001

Storage

Room temperature

Product Properties

• ALogP: 3.1

Names and Identifiers

• Canonical Smiles: C1=CC=NC(=C1)C2=CSC(=N2)NC3=CC=C(C=C3)O
• IUPAC Name: 4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenol
• InChIKey: GLAADHPXEHHDBC-UHFFFAOYSA-N
• INCHI: 1S/C14H11N3OS/c18-11-6-4-10(5-7-11)16-14-17-13(9-19-14)12-3-1-2-8-15-12/h1-9,18H,(H,16,17)
• Isomeric SMILES: C1=CC=NC(=C1)C2=CSC(=N2)NC3=CC=C(C=C3)O
• Molecular Weight: 269.32
• Reaxy-Rn: 19639983
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19639983&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: p-Aminophenols 2,4-disubstituted thiazoles 1-hydroxy-2-unsubstituted benzenoids Pyridines and derivatives 2-amino-1,3-thiazoles Heteroaromatic compounds Secondary amines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: P-aminophenol - Aminophenol - Aniline or substituted anilines - 2,4-disubstituted 1,3-thiazole - 1-hydroxy-2-unsubstituted benzenoid - Phenol - 1,3-thiazol-2-amine - Pyridine - Azole - Heteroaromatic compound - Thiazole - Azacycle - Organoheterocyclic compound - Secondary amine - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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)

VCP Tchem Transitional endoplasmic reticulum ATPase (1 Activities)

Discover Target: VCP

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

HeLa (62764 Activities)

Explore this target

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

VCP Tchem Transitional endoplasmic reticulum ATPase (895 Activities)

Discover Target: VCP

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

NR4A1 Tchem Nuclear receptor subfamily 4 group A member 1 (458 Activities)

Discover Target: NR4A1

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 269.320 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 269.062 Da
• Monoisotopic Mass: 269.062 Da
• Topological Polar Surface Area: 86.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 284.000
• 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