N-[2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)acetyl]-6-phenylhexanamide

C24H28N2O3S — CID 19605348

IUPACN-[2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)acetyl]-6-phenylhexanamide
SMILESO=C(CCCCCc1ccccc1)NC(=O)CN1C(=O)CC1SCc1ccccc1
InChIInChI=1S/C24H28N2O3S/c27-21(15-9-3-6-12-19-10-4-1-5-11-19)25-22(28)17-26-23(29)16-24(26)30-18-20-13-7-2-8-14-20/h1-2,4-5,7-8,10-11,13-14,24H,3,6,9,12,15-18H2,(H,25,27,28)
InChIKeyLLULUZYGUOWJOU-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.92
Rot. Bonds11

About N-[2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)acetyl]-6-phenylhexanamide

N-[2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)acetyl]-6-phenylhexanamide (PubChem CID 19605348) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)acetyl]-6-phenylhexanamide.

Molecular Properties

Compound NameN-[2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)acetyl]-6-phenylhexanamide
PubChem CID19605348
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC NameN-[2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)acetyl]-6-phenylhexanamide
SMILESO=C(CCCCCc1ccccc1)NC(=O)CN1C(=O)CC1SCc1ccccc1
InChIInChI=1S/C24H28N2O3S/c27-21(15-9-3-6-12-19-10-4-1-5-11-19)25-22(28)17-26-23(29)16-24(26)30-18-20-13-7-2-8-14-20/h1-2,4-5,7-8,10-11,13-14,24H,3,6,9,12,15-18H2,(H,25,27,28)
InChIKeyLLULUZYGUOWJOU-UHFFFAOYSA-N
XLogP3.92
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(4-chlorophenyl)hexyl]acetamide
CID 19605277
4-benzylsulfanyl-1-[2-(3-phenylpropoxy)ethyl]azetidin-2-one
CID 67622756
N-[6-(4-fluorophenyl)hexyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-1-yl]acetamide
CID 19605386
2-(2-benzylsulfinyl-4-oxoazetidin-1-yl)-N-(7-phenylheptyl)acetamide
CID 140982823
2-(2-methylsulfinyl-4-oxoazetidin-1-yl)-N-(6-phenylhexyl)acetamide
CID 18781952
N-methyl-9-phenylnonanamide
CID 118028570
N-carbamothioyl-5-phenylpentanamide
CID 154164034
2-(2-hexylsulfinyl-4-oxoazetidin-1-yl)-N-(6-phenylhexyl)acetamide
CID 18781987
2-[2-[(4-chlorophenyl)methylsulfinyl]-4-oxoazetidin-1-yl]-N-(6-phenylhexyl)acetamide
CID 19605382
N-[(3R)-2-oxoazetidin-3-yl]-7-phenylheptanamide
CID 86273754
N-hydroxy-6-phenylhexanamide;thiohydroxylamine
CID 142086803
N-ethyl-6-phenylhexanamide
CID 70953257

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)acetyl]-6-phenylhexanamide?
The IUPAC name of N-[2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)acetyl]-6-phenylhexanamide (CID 19605348) is N-[2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)acetyl]-6-phenylhexanamide.
What is the SMILES notation for N-[2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)acetyl]-6-phenylhexanamide?
The canonical SMILES for N-[2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)acetyl]-6-phenylhexanamide is O=C(CCCCCc1ccccc1)NC(=O)CN1C(=O)CC1SCc1ccccc1.
What is the InChIKey of N-[2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)acetyl]-6-phenylhexanamide?
The InChIKey is LLULUZYGUOWJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c27-21(15-9-3-6-12-19-10-4-1-5-11-19)25-22(28)17-26-23(29)16-24(26)30-18-20-13-7-2-8-14-20/h1-2,4-5,7-8,10-11,13-14,24H,3,6,9,12,15-18H2,(H,25,27,28).
What are the key properties of N-[2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)acetyl]-6-phenylhexanamide?
N-[2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)acetyl]-6-phenylhexanamide has a molecular weight of 424.57 g/mol, XLogP of 3.92, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)acetyl]-6-phenylhexanamide is sourced from PubChem (CID 19605348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).