2-(3-benzylsulfinyl-2-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]-3-(furan-3-yl)propanamide

C29H33FN2O4S — CID 139914925

IUPAC2-(3-benzylsulfinyl-2-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]-3-(furan-3-yl)propanamide
SMILESO=C(NCCCCCCc1ccc(F)cc1)C(Cc1ccoc1)N1CC(S(=O)Cc2ccccc2)C1=O
InChIInChI=1S/C29H33FN2O4S/c30-25-13-11-22(12-14-25)8-4-1-2-7-16-31-28(33)26(18-24-15-17-36-20-24)32-19-27(29(32)34)37(35)21-23-9-5-3-6-10-23/h3,5-6,9-15,17,20,26-27H,1-2,4,7-8,16,18-19,21H2,(H,31,33)
InChIKeyRYVRGPXYIQHROL-UHFFFAOYSA-N
MW524.66 g/mol
LogP4.41
Rot. Bonds14

About 2-(3-benzylsulfinyl-2-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]-3-(furan-3-yl)propanamide

2-(3-benzylsulfinyl-2-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]-3-(furan-3-yl)propanamide (PubChem CID 139914925) has the molecular formula C29H33FN2O4S and a molecular weight of 524.66 g/mol. Its IUPAC name is 2-(3-benzylsulfinyl-2-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]-3-(furan-3-yl)propanamide.

Molecular Properties

Compound Name2-(3-benzylsulfinyl-2-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]-3-(furan-3-yl)propanamide
PubChem CID139914925
Molecular FormulaC29H33FN2O4S
Molecular Weight524.66 g/mol
Exact Mass524.21
IUPAC Name2-(3-benzylsulfinyl-2-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]-3-(furan-3-yl)propanamide
SMILESO=C(NCCCCCCc1ccc(F)cc1)C(Cc1ccoc1)N1CC(S(=O)Cc2ccccc2)C1=O
InChIInChI=1S/C29H33FN2O4S/c30-25-13-11-22(12-14-25)8-4-1-2-7-16-31-28(33)26(18-24-15-17-36-20-24)32-19-27(29(32)34)37(35)21-23-9-5-3-6-10-23/h3,5-6,9-15,17,20,26-27H,1-2,4,7-8,16,18-19,21H2,(H,31,33)
InChIKeyRYVRGPXYIQHROL-UHFFFAOYSA-N
XLogP4.41
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 54.41
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

prop-2-enyl 4-[[1-[1-[6-(4-fluorophenyl)hexylamino]-1-oxopropan-2-yl]-2-oxoazetidin-3-yl]sulfinylmethyl]benzoate
CID 139835318
2-[(2R,3S)-2-[(S)-benzylsulfinyl]-3-chloro-4-oxoazetidin-1-yl]-N-[6-(4-fluorophenyl)hexyl]acetamide
CID 67587375
2-[(2R,3S)-2-benzylsulfinyl-3-chloro-4-oxoazetidin-1-yl]-N-[6-(4-fluorophenyl)hexyl]acetamide
CID 67586670
(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenyl-N-(3-phenylpropyl)propanamide
CID 92688536
2-(2-benzylsulfinyl-4-oxoazetidin-1-yl)-N-(7-phenylheptyl)acetamide
CID 140982823
2-[2-[(4-chlorophenyl)methylsulfinyl]-4-oxoazetidin-1-yl]-N-(6-phenylhexyl)acetamide
CID 19605382
1-[(4-fluorophenyl)methyl]-3-(4-phenylbutyl)thiourea
CID 17283317
4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoic acid
CID 150999627
4-benzylsulfinyl-1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]azetidin-2-one
CID 54536292
8-phenyloctylcarbamic acid
CID 90271205
1-(2,4-difluorophenyl)-3-(4-phenylbutyl)urea
CID 24818673
1-(4-fluorophenyl)-N-(4-phenylbutyl)cyclohexane-1-carboxamide
CID 58842299

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfinyl-2-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]-3-(furan-3-yl)propanamide?
The IUPAC name of 2-(3-benzylsulfinyl-2-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]-3-(furan-3-yl)propanamide (CID 139914925) is 2-(3-benzylsulfinyl-2-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]-3-(furan-3-yl)propanamide.
What is the SMILES notation for 2-(3-benzylsulfinyl-2-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]-3-(furan-3-yl)propanamide?
The canonical SMILES for 2-(3-benzylsulfinyl-2-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]-3-(furan-3-yl)propanamide is O=C(NCCCCCCc1ccc(F)cc1)C(Cc1ccoc1)N1CC(S(=O)Cc2ccccc2)C1=O.
What is the InChIKey of 2-(3-benzylsulfinyl-2-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]-3-(furan-3-yl)propanamide?
The InChIKey is RYVRGPXYIQHROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O4S/c30-25-13-11-22(12-14-25)8-4-1-2-7-16-31-28(33)26(18-24-15-17-36-20-24)32-19-27(29(32)34)37(35)21-23-9-5-3-6-10-23/h3,5-6,9-15,17,20,26-27H,1-2,4,7-8,16,18-19,21H2,(H,31,33).
What are the key properties of 2-(3-benzylsulfinyl-2-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]-3-(furan-3-yl)propanamide?
2-(3-benzylsulfinyl-2-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]-3-(furan-3-yl)propanamide has a molecular weight of 524.66 g/mol, XLogP of 4.41, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfinyl-2-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]-3-(furan-3-yl)propanamide is sourced from PubChem (CID 139914925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).