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Acetamide, 2-mercapto-N-[2-[(1-methyl-3-oxo-1-butenyl)amino]ethyl]-,(Z)- structure
Acetamide, 2-mercapto-N-[2-[(1-methyl-3-oxo-1-butenyl)amino]ethyl]-,(Z)- structure

Acetamide, 2-mercapto-N-[2-[(1-methyl-3-oxo-1-butenyl)amino]ethyl]-,(Z)-

Iupac Name:N-(4-chloropyridin-3-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxamide
CAS No.:1346528-50-4
Molecular Weight:410.806
1. Names and Identifiers
1.1 Name
Acetamide, 2-mercapto-N-[2-[(1-methyl-3-oxo-1-butenyl)amino]ethyl]-,(Z)-
1.2 CAS No.
1346528-50-4
1.3 CID
54576693
1.4 Molecular Formula
C23H34N4O7 (isomer)
1.5 Inchi
InChI=1S/C18H17ClF2N4O3/c19-13-3-4-22-10-14(13)23-17(26)25-7-5-24(6-8-25)11-12-1-2-15-16(9-12)28-18(20,21)27-15/h1-4,9-10H,5-8,11H2,(H,23,26)
1.6 InChkey
YWGYNGCRVZLMCS-UHFFFAOYSA-N
1.7 Canonical Smiles
C1CN(CCN1CC2=CC3=C(C=C2)OC(O3)(F)F)C(=O)NC4=C(C=CN=C4)Cl
1.8 Isomers Smiles
C1CN(CCN1CC2=CC3=C(C=C2)OC(O3)(F)F)C(=O)NC4=C(C=CN=C4)Cl
2. 3D Conformer
3. Computational chemical data
  • Molecular Weight:410.806g/mol
  • Molecular Formula:C23H34N4O7
  • Compound Is Canonicalized:True
  • Exact Mass:410.096
  • Monoisotopic Mass:410.096
  • Complexity:565
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:66.9A^2
  • Heavy Atom Count:28
  • 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: AAADceB7sYAEAAAAAAAAAAAAAAAAASAAAAA8WIAAAAAAAEgBwAAAHwIQAAAADA7BmjQ9zpPIFACo AjRnVACCiCAxNyAI2CA+/pidZmLEsZv0MCps1hPO6Cew0BIOIAABAAAAQABAAAIAAACAAAAAAAAA AA==
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