CL-278474 - ≥98% , CAS No.58125-33-0

CAS: 58125-33-0 Cat. No.: C416691 분자식: C₁₆H₂₁N₃OS 분자량: 303.42

GRADE & PURITY ≥98%

Synonyms

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-piperidinyl)acetamide | N-(3-Cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)-1-piperidineacetamide | BDBM49159 | SCHEMBL8289546 | N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-piperidino-acetamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

ATP-utilizing enzyme inhibitory activity

Product description：

OfHex1-IN-2 (compound I-79) is a potent β-N-acetylhexosaminidase OfHex1 inhibitor. OfHex1-IN-2 can be used in control of insect.

Specifications

동의어

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-piperidinyl)acetamide | N-(3-Cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)-1-piperidineacetamide | BDBM49159 | SCHEMBL8289546 | N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-piperidino-acetamide

사양 및 순도

≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

순수함

≥98%

제품 특성

• ALogP: 2.922
• hba_count: 1
• HBD 수: 1
• 회전 가능한 결합: 3

이름과 식별자

• Pubchem Sid: 488191190
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191190
• 정식 스마일: C1CCN(CC1)CC(=O)NC2=C(C3=C(S2)CCCC3)C#N
• IUPAC Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-piperidin-1-ylacetamide
• InChIKey: XXURZILITLKWSP-UHFFFAOYSA-N
• INCHI: 1S/C16H21N3OS/c17-10-13-12-6-2-3-7-14(12)21-16(13)18-15(20)11-19-8-4-1-5-9-19/h1-9,11H2,(H,18,20)
• 이성체 SMILES: C1CCN(CC1)CC(=O)NC2=C(C3=C(S2)CCCC3)C#N
• 분자량: 303.42
• Reaxy-Rn: 1656709
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1656709&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: N-arylamides Piperidines Thiophenes Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - N-arylamide - Piperidine - Heteroaromatic compound - Thiophene - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Carbonitrile - Nitrile - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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

관련 대상(인간)

ESR2 Tclin Estrogen receptor beta (1 Activities)

Discover Target: ESR2

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

작용 메커니즘

화학 및 물리적 특성

• DMSO(mM) 최대 용해도: 10
• 분자량: 303.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 303.141 Da
• Monoisotopic Mass: 303.141 Da
• Topological Polar Surface Area: 84.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 426.000
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 58125-33-0, the molecular formula is C16H21N3OS, and the molecular weight is 303.42 g/mol. InChIKey XXURZILITLKWSP-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.