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

C27H35FN2O2S — CID 67699404

IUPAC2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]pentanamide
SMILESCCCCCC(NC(=O)C(CCC)N1C(=O)CC1SCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C27H35FN2O2S/c1-3-5-7-13-23(21-14-16-22(28)17-15-21)29-27(32)24(10-4-2)30-25(31)18-26(30)33-19-20-11-8-6-9-12-20/h6,8-9,11-12,14-17,23-24,26H,3-5,7,10,13,18-19H2,1-2H3,(H,29,32)
InChIKeyBLWVPICEPKPZST-UHFFFAOYSA-N
MW470.65 g/mol
LogP6.22
Rot. Bonds13

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

2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]pentanamide (PubChem CID 67699404) has the molecular formula C27H35FN2O2S and a molecular weight of 470.65 g/mol. Its IUPAC name is 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]pentanamide.

Molecular Properties

Compound Name2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]pentanamide
PubChem CID67699404
Molecular FormulaC27H35FN2O2S
Molecular Weight470.65 g/mol
Exact Mass470.24
IUPAC Name2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]pentanamide
SMILESCCCCCC(NC(=O)C(CCC)N1C(=O)CC1SCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C27H35FN2O2S/c1-3-5-7-13-23(21-14-16-22(28)17-15-21)29-27(32)24(10-4-2)30-25(31)18-26(30)33-19-20-11-8-6-9-12-20/h6,8-9,11-12,14-17,23-24,26H,3-5,7,10,13,18-19H2,1-2H3,(H,29,32)
InChIKeyBLWVPICEPKPZST-UHFFFAOYSA-N
XLogP6.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 56.22
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]pentanamide?
The IUPAC name of 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]pentanamide (CID 67699404) is 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]pentanamide.
What is the SMILES notation for 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]pentanamide?
The canonical SMILES for 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]pentanamide is CCCCCC(NC(=O)C(CCC)N1C(=O)CC1SCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]pentanamide?
The InChIKey is BLWVPICEPKPZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O2S/c1-3-5-7-13-23(21-14-16-22(28)17-15-21)29-27(32)24(10-4-2)30-25(31)18-26(30)33-19-20-11-8-6-9-12-20/h6,8-9,11-12,14-17,23-24,26H,3-5,7,10,13,18-19H2,1-2H3,(H,29,32).
What are the key properties of 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]pentanamide?
2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]pentanamide has a molecular weight of 470.65 g/mol, XLogP of 6.22, 13 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]pentanamide is sourced from PubChem (CID 67699404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).