2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide

C24H28F2N2O2S — CID 19605272

IUPAC2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide
SMILESO=C(CN1C(=O)CC1SCc1ccccc1)NCCCCCCc1ccc(F)c(F)c1
InChIInChI=1S/C24H28F2N2O2S/c25-20-12-11-18(14-21(20)26)8-4-1-2-7-13-27-22(29)16-28-23(30)15-24(28)31-17-19-9-5-3-6-10-19/h3,5-6,9-12,14,24H,1-2,4,7-8,13,15-17H2,(H,27,29)
InChIKeyBFWXLBKXXAVUQI-UHFFFAOYSA-N
MW446.56 g/mol
LogP4.68
Rot. Bonds12

About 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide

2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide (PubChem CID 19605272) has the molecular formula C24H28F2N2O2S and a molecular weight of 446.56 g/mol. Its IUPAC name is 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide.

Molecular Properties

Compound Name2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide
PubChem CID19605272
Molecular FormulaC24H28F2N2O2S
Molecular Weight446.56 g/mol
Exact Mass446.18
IUPAC Name2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide
SMILESO=C(CN1C(=O)CC1SCc1ccccc1)NCCCCCCc1ccc(F)c(F)c1
InChIInChI=1S/C24H28F2N2O2S/c25-20-12-11-18(14-21(20)26)8-4-1-2-7-13-27-22(29)16-28-23(30)15-24(28)31-17-19-9-5-3-6-10-19/h3,5-6,9-12,14,24H,1-2,4,7-8,13,15-17H2,(H,27,29)
InChIKeyBFWXLBKXXAVUQI-UHFFFAOYSA-N
XLogP4.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.68
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-[6-(3,4-difluorophenyl)hexyl]acetamide?
The IUPAC name of 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide (CID 19605272) is 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide.
What is the SMILES notation for 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide?
The canonical SMILES for 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide is O=C(CN1C(=O)CC1SCc1ccccc1)NCCCCCCc1ccc(F)c(F)c1.
What is the InChIKey of 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide?
The InChIKey is BFWXLBKXXAVUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O2S/c25-20-12-11-18(14-21(20)26)8-4-1-2-7-13-27-22(29)16-28-23(30)15-24(28)31-17-19-9-5-3-6-10-19/h3,5-6,9-12,14,24H,1-2,4,7-8,13,15-17H2,(H,27,29).
What are the key properties of 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide?
2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide has a molecular weight of 446.56 g/mol, XLogP of 4.68, 12 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-[6-(3,4-difluorophenyl)hexyl]acetamide is sourced from PubChem (CID 19605272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).