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

C26H33FN2O2S — CID 67635278

IUPAC2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]butanamide
SMILESCCCCCC(NC(=O)C(CC)N1C(=O)CC1SCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C26H33FN2O2S/c1-3-5-7-12-22(20-13-15-21(27)16-14-20)28-26(31)23(4-2)29-24(30)17-25(29)32-18-19-10-8-6-9-11-19/h6,8-11,13-16,22-23,25H,3-5,7,12,17-18H2,1-2H3,(H,28,31)
InChIKeySQPNVWLJYTWZFX-UHFFFAOYSA-N
MW456.63 g/mol
LogP5.83
Rot. Bonds12

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

2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]butanamide (PubChem CID 67635278) has the molecular formula C26H33FN2O2S and a molecular weight of 456.63 g/mol. Its IUPAC name is 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]butanamide.

Molecular Properties

Compound Name2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]butanamide
PubChem CID67635278
Molecular FormulaC26H33FN2O2S
Molecular Weight456.63 g/mol
Exact Mass456.22
IUPAC Name2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]butanamide
SMILESCCCCCC(NC(=O)C(CC)N1C(=O)CC1SCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C26H33FN2O2S/c1-3-5-7-12-22(20-13-15-21(27)16-14-20)28-26(31)23(4-2)29-24(30)17-25(29)32-18-19-10-8-6-9-11-19/h6,8-11,13-16,22-23,25H,3-5,7,12,17-18H2,1-2H3,(H,28,31)
InChIKeySQPNVWLJYTWZFX-UHFFFAOYSA-N
XLogP5.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.83
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]butanamide?
The IUPAC name of 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]butanamide (CID 67635278) is 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]butanamide.
What is the SMILES notation for 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]butanamide?
The canonical SMILES for 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]butanamide is CCCCCC(NC(=O)C(CC)N1C(=O)CC1SCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]butanamide?
The InChIKey is SQPNVWLJYTWZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O2S/c1-3-5-7-12-22(20-13-15-21(27)16-14-20)28-26(31)23(4-2)29-24(30)17-25(29)32-18-19-10-8-6-9-11-19/h6,8-11,13-16,22-23,25H,3-5,7,12,17-18H2,1-2H3,(H,28,31).
What are the key properties of 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]butanamide?
2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]butanamide has a molecular weight of 456.63 g/mol, XLogP of 5.83, 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-[1-(4-fluorophenyl)hexyl]butanamide is sourced from PubChem (CID 67635278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).