2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]propanamide

C25H31FN2O2S — CID 67623004

IUPAC2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]propanamide
SMILESCCCCCC(NC(=O)C(C)N1C(=O)CC1SCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C25H31FN2O2S/c1-3-4-6-11-22(20-12-14-21(26)15-13-20)27-25(30)18(2)28-23(29)16-24(28)31-17-19-9-7-5-8-10-19/h5,7-10,12-15,18,22,24H,3-4,6,11,16-17H2,1-2H3,(H,27,30)
InChIKeyDWDLDNXLFUAFHF-UHFFFAOYSA-N
MW442.60 g/mol
LogP5.44
Rot. Bonds11

About 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]propanamide

2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]propanamide (PubChem CID 67623004) has the molecular formula C25H31FN2O2S and a molecular weight of 442.60 g/mol. Its IUPAC name is 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]propanamide.

Molecular Properties

Compound Name2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]propanamide
PubChem CID67623004
Molecular FormulaC25H31FN2O2S
Molecular Weight442.60 g/mol
Exact Mass442.21
IUPAC Name2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]propanamide
SMILESCCCCCC(NC(=O)C(C)N1C(=O)CC1SCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C25H31FN2O2S/c1-3-4-6-11-22(20-12-14-21(26)15-13-20)27-25(30)18(2)28-23(29)16-24(28)31-17-19-9-7-5-8-10-19/h5,7-10,12-15,18,22,24H,3-4,6,11,16-17H2,1-2H3,(H,27,30)
InChIKeyDWDLDNXLFUAFHF-UHFFFAOYSA-N
XLogP5.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]propanamide?
The IUPAC name of 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]propanamide (CID 67623004) is 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]propanamide.
What is the SMILES notation for 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]propanamide?
The canonical SMILES for 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]propanamide is CCCCCC(NC(=O)C(C)N1C(=O)CC1SCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]propanamide?
The InChIKey is DWDLDNXLFUAFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O2S/c1-3-4-6-11-22(20-12-14-21(26)15-13-20)27-25(30)18(2)28-23(29)16-24(28)31-17-19-9-7-5-8-10-19/h5,7-10,12-15,18,22,24H,3-4,6,11,16-17H2,1-2H3,(H,27,30).
What are the key properties of 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]propanamide?
2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]propanamide has a molecular weight of 442.60 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]propanamide is sourced from PubChem (CID 67623004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).