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Home> Hot Product Listed M   > MLS000092901
72375-27-0 structure

MLS000092901

Iupac Name:4-pyridin-2-yl-N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]hexyl]piperazine-1-carboxamide
CAS No.:72375-27-0
Molecular Weight:494.644
Molecular Formula:C20H32N4OS (isomer)
Names and Identifiers
Synonyms

3-((4-methyl-5-((pyridin-2-ylmethyl)thio)-4h-1,2,4-triazol-3-yl)methyl)benzo[d]thiazol-2(3h)-one 3-({4-methyl-5-[(pyridin-2-ylmethyl)thio]-4h-1,2,4-triazol-3-yl}methyl)-1,3-benzothiazol-2(3h)-one 3-[[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one AC1MMSDI AKOS024593875 CCG-30617 CHEMBL1411939 F0665-0108 HMS2441B12 MCULE-9583339297 MOLPORT-003-043-893 smr000028538 ZINC4035459

Inchi
InChI=1S/C26H38N8O2/c35-25(33-19-15-31(16-20-33)23-9-3-7-11-27-23)29-13-5-1-2-6-14-30-26(36)34-21-17-32(18-22-34)24-10-4-8-12-28-24/h3-4,7-12H,1-2,5-6,13-22H2,(H,29,35)(H,30,36)
InChkey
DPGFWHHLBHEQNQ-UHFFFAOYSA-N
Canonical Smiles
C1CN(CCN1C2=CC=CC=N2)C(=O)NCCCCCCNC(=O)N3CCN(CC3)C4=CC=CC=N4
Safety and Handling
Risk Statements
36/37/38
Safety Statements
Hazard Codes XiRisk Statements 36/37/38Safety Statements 23-26-36RIDADR UN 2281 6.1/PG 2
Transport
UN 2281 6.1/PG 2
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:494.644g/mol
  • Molecular Formula:C20H32N4OS
  • Compound Is Canonicalized:True
  • Exact Mass:494.312
  • Monoisotopic Mass:494.312
  • Complexity:608
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:96.9A^2
  • Heavy Atom Count:36
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB78AAAAAAAAAAAAAAAAAAAAAAAAAAsWLFgAAAAAAAB4AAAHgAQAAAACADBEgQ9sJPIEACo ADJndACCgCkxAiAJ2KA4ZJiIYOLAmZGUIAholgLIyCcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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