5-(2-((3-(tert-Butylamino)-2-hydroxypropyl)thio)thiazol-4-yl)thiophene-2-carboxamide - ≥98% , CAS No.68377-92-4

CAS: 68377-92-4 Cat. No.: T194584 Peso molecular: 371.54 PubChem CID: 2239

GRADE & PURITY ≥98%

Synonyms

5-(2-((3-(tert-Butylamino)-2-hydroxypropyl)thio)thiazol-4-yl)thiophene-2-carboxamide | UNII-394E3P3B99 | NSC317940 | NSC-317940 | Arotinololum | Arotinolol [INN] | CAS_52560-77-7 | DTXSID3022619 | MFCD00865895 | AMY14182 | 2-Thiophenecarboxamide, 5-(2-((3

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

5-(2-((3-(tert-Butylamino)-2-hydroxypropyl)thio)thiazol-4-yl)thiophene-2-carboxamide | UNII-394E3P3B99 | NSC317940 | NSC-317940 | Arotinololum | Arotinolol [INN] | CAS_52560-77-7 | DTXSID3022619 | MFCD00865895 | AMY14182 | 2-Thiophenecarboxamide, 5-(2-((3

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504750544
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504750544
• Sonrisas canónicas: CC(C)(C)NCC(CSC1=NC(=CS1)C2=CC=C(S2)C(=O)N)O
• IUPAC Name: 5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide
• InChIKey: BHIAIPWSVYSKJS-UHFFFAOYSA-N
• INCHI: 1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)
• Isómeros SMILES: CC(C)(C)NCC(CSC1=NC(=CS1)C2=CC=C(S2)C(=O)N)O
• PubChem CID: 2239
• Peso molecular: 371.54

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxamides
• Alternative Parents: 2-heteroaryl carboxamides Alkylarylthioethers 2,5-disubstituted thiophenes 2,4-disubstituted thiazoles Heteroaromatic compounds Secondary alcohols Primary carboxylic acid amides Amino acids and derivatives 1,2-aminoalcohols Sulfenyl compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-heteroaryl carboxamide - Aryl thioether - Thiophene carboxamide - 2,4-disubstituted 1,3-thiazole - Alkylarylthioether - 2,5-disubstituted thiophene - Azole - Heteroaromatic compound - Thiazole - 1,2-aminoalcohol - Amino acid or derivatives - Carboxamide group - Primary carboxylic acid amide - Secondary alcohol - Carboxylic acid derivative - Secondary aliphatic amine - Azacycle - Sulfenyl compound - Secondary amine - Thioether - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organosulfur compound - Alcohol - Amine - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thiophene carboxamides. These are compounds containing a thiophene ring which bears a carboxamide.
• 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

Objetivos asociados (humanos)

ADRB1 Tclin Adrenergic receptor beta (1214 Activities)

Discover Target: ADRB1

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

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mycobacterium tuberculosis (203094 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Dimethylisopropylsulfonamide: 250 mg/ml (672.88 mm)
• Peso molecular: 371.500 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 371.08 Da
• Monoisotopic Mass: 371.08 Da
• Topological Polar Surface Area: 170.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 406.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1