Ethyl 2-(4-(tert-butoxycarbonyl)piperazin-1-yl)thiazole-4-carboxylate - ≥95% , CAS No.867065-53-0

CAS: 867065-53-0 Cat. No.: E187257 Molecular Weight: 341.4

GRADE & PURITY ≥95%

Synonyms

SCHEMBL1118133 | A863067 | SY046054 | DTXSID90697463 | J-524615 | 4-(4-Ethoxycarbonyl-thiazol-2-yl)-piperazine-1-carboxylic acid tert-butyl ester | ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate | ETHYL 2-(4-(TERT-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL1118133 | A863067 | SY046054 | DTXSID90697463 | J-524615 | 4-(4-Ethoxycarbonyl-thiazol-2-yl)-piperazine-1-carboxylic acid tert-butyl ester | ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1, 3-thiazole-4-carboxylate | ETHYL 2-(4-(TERT-

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488201622
• Canonical Smiles: CCOC(=O)C1=CSC(=N1)N2CCN(CC2)C(=O)OC(C)(C)C
• IUPAC Name: ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
• InChIKey: VJUXJZFRSYXDIL-UHFFFAOYSA-N
• INCHI: 1S/C15H23N3O4S/c1-5-21-12(19)11-10-23-13(16-11)17-6-8-18(9-7-17)14(20)22-15(2,3)4/h10H,5-9H2,1-4H3
• Isomeric SMILES: CCOC(=O)C1=CSC(=N1)N2CCN(CC2)C(=O)OC(C)(C)C
• Molecular Weight: 341.4
• Reaxy-Rn: 14507407
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14507407&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Piperazine carboxylic acids Thiazolecarboxylic acids and derivatives Dialkylarylamines 2,4-disubstituted thiazoles 2-amino-1,3-thiazoles Heteroaromatic compounds Carbamate esters Carboxylic acid esters Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Piperazine-1-carboxylic acid - Thiazolecarboxylic acid or derivatives - Dialkylarylamine - 2,4-disubstituted 1,3-thiazole - 1,3-thiazol-2-amine - Azole - Heteroaromatic compound - Thiazole - Carbamic acid ester - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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

Chemical and Physical Properties

• Molecular Weight: 341.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 341.141 Da
• Monoisotopic Mass: 341.141 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 433.000
• 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