3-[4-(4-Nitrophenyl)-1-piperazinyl]-1-(2-thienyl)-1-propanone - ≥95% , CAS No.477328-86-2

CAS: 477328-86-2 Cat. No.: N956645 Molecular Weight: 345.400 EC Number: 646-665-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CCC(=O)C2=CC=CS2)C3=CC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: 3-[4-(4-nitrophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-1-one
• InChIKey: FDDLMBKEDYPNER-UHFFFAOYSA-N
• INCHI: 1S/C17H19N3O3S/c21-16(17-2-1-13-24-17)7-8-18-9-11-19(12-10-18)14-3-5-15(6-4-14)20(22)23/h1-6,13H,7-12H2
• Molecular Weight: 345.400

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: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Nitrobenzenes Aniline and substituted anilines Aryl alkyl ketones Dialkylarylamines Nitroaromatic compounds N-alkylpiperazines Beta-amino ketones Thiophenes Heteroaromatic compounds Trialkylamines Azacyclic compounds Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives Organic salts Organic zwitterions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Nitrobenzene - Tertiary aliphatic/aromatic amine - Nitroaromatic compound - Aryl ketone - Aryl alkyl ketone - Dialkylarylamine - Aniline or substituted anilines - N-alkylpiperazine - Beta-aminoketone - Benzenoid - Monocyclic benzene moiety - Thiophene - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Organic nitro compound - C-nitro compound - Ketone - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Azacycle - Amine - Organooxygen compound - Organonitrogen compound - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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: 345.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 345.115 Da
• Monoisotopic Mass: 345.115 Da
• Topological Polar Surface Area: 97.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 441.000
• 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