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Home> Hot Product Listed F   > F5831-6538
1186662-45-2 structure

F5831-6538

Iupac Name:[4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CAS No.:1186662-45-2
Molecular Weight:335.788
Molecular Formula:C16H22N2O2 (isomer)
Names and Identifiers
Synonyms

AKOS024520471 MCULE-1458401778 MOLPORT-009-743-826 n-((1-benzylpiperidin-4-yl)methyl)-3-(phenylthio)propanamide VU0522201-1 ZINC38583354

Inchi
InChI=1S/C16H18ClN3O3/c1-10-8-20(9-11(2)22-10)16(21)13-5-3-12(4-6-13)15-18-14(7-17)23-19-15/h3-6,10-11H,7-9H2,1-2H3/t10-,11+
InChkey
KGBJFFJRVIQYJU-PHIMTYICSA-N
Canonical Smiles
CC1CN(CC(O1)C)C(=O)C2=CC=C(C=C2)C3=NOC(=N3)CCl
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:335.788g/mol
  • Molecular Formula:C16H22N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:335.104
  • Monoisotopic Mass:335.104
  • Complexity:407
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:68.5A^2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:2
  • 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: AAADceB7MAAEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgIEAAAADBfhm0YzEIcYFACp AiNyNgCCgAkkAKApiCE4BdjKKLKAnRHHIQhghwKYiYcYiACOQAAAAAAAAACAAAAAAAAAAAAAAAAA AA==
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