N-[6-(4-fluorophenyl)hexyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-1-yl]acetamide

C25H31FN2O3S — CID 19605386

IUPACN-[6-(4-fluorophenyl)hexyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-1-yl]acetamide
SMILESCOc1ccc(CSC2CC(=O)N2CC(=O)NCCCCCCc2ccc(F)cc2)cc1
InChIInChI=1S/C25H31FN2O3S/c1-31-22-13-9-20(10-14-22)18-32-25-16-24(30)28(25)17-23(29)27-15-5-3-2-4-6-19-7-11-21(26)12-8-19/h7-14,25H,2-6,15-18H2,1H3,(H,27,29)
InChIKeyKZWCJRFXLXXQIB-UHFFFAOYSA-N
MW458.60 g/mol
LogP4.55
Rot. Bonds13

About N-[6-(4-fluorophenyl)hexyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-1-yl]acetamide

N-[6-(4-fluorophenyl)hexyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-1-yl]acetamide (PubChem CID 19605386) has the molecular formula C25H31FN2O3S and a molecular weight of 458.60 g/mol. Its IUPAC name is N-[6-(4-fluorophenyl)hexyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[6-(4-fluorophenyl)hexyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-1-yl]acetamide
PubChem CID19605386
Molecular FormulaC25H31FN2O3S
Molecular Weight458.60 g/mol
Exact Mass458.20
IUPAC NameN-[6-(4-fluorophenyl)hexyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-1-yl]acetamide
SMILESCOc1ccc(CSC2CC(=O)N2CC(=O)NCCCCCCc2ccc(F)cc2)cc1
InChIInChI=1S/C25H31FN2O3S/c1-31-22-13-9-20(10-14-22)18-32-25-16-24(30)28(25)17-23(29)27-15-5-3-2-4-6-19-7-11-21(26)12-8-19/h7-14,25H,2-6,15-18H2,1H3,(H,27,29)
InChIKeyKZWCJRFXLXXQIB-UHFFFAOYSA-N
XLogP4.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.55
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

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3-(4-methoxyphenyl)-N-[8-[3-(4-methoxyphenyl)propanoylamino]octyl]propanamide
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3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 18107472
2-(2-methylsulfinyl-4-oxoazetidin-1-yl)-N-(6-phenylhexyl)acetamide
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2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methoxyphenyl)propyl]propanamide
CID 55920006
N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-(4-methoxyphenyl)acetamide
CID 108538633
tert-butyl N-[5-(4-methoxyphenyl)pentyl]carbamate
CID 11716285
2-(4-fluorophenyl)-N-[4-(4-fluorophenyl)butyl]acetamide
CID 110288734
2-(3,4-dimethoxyphenyl)-N-[4-(4-methoxyphenyl)butyl]acetamide
CID 110288813
2-[6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 19056127
N-[2-(4-fluorophenyl)ethyl]-2-[2-(4-methoxyphenoxy)ethylamino]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-fluorophenyl)hexyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-1-yl]acetamide?
The IUPAC name of N-[6-(4-fluorophenyl)hexyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-1-yl]acetamide (CID 19605386) is N-[6-(4-fluorophenyl)hexyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-1-yl]acetamide.
What is the SMILES notation for N-[6-(4-fluorophenyl)hexyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-1-yl]acetamide?
The canonical SMILES for N-[6-(4-fluorophenyl)hexyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-1-yl]acetamide is COc1ccc(CSC2CC(=O)N2CC(=O)NCCCCCCc2ccc(F)cc2)cc1.
What is the InChIKey of N-[6-(4-fluorophenyl)hexyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-1-yl]acetamide?
The InChIKey is KZWCJRFXLXXQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O3S/c1-31-22-13-9-20(10-14-22)18-32-25-16-24(30)28(25)17-23(29)27-15-5-3-2-4-6-19-7-11-21(26)12-8-19/h7-14,25H,2-6,15-18H2,1H3,(H,27,29).
What are the key properties of N-[6-(4-fluorophenyl)hexyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-1-yl]acetamide?
N-[6-(4-fluorophenyl)hexyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-1-yl]acetamide has a molecular weight of 458.60 g/mol, XLogP of 4.55, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-fluorophenyl)hexyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-1-yl]acetamide is sourced from PubChem (CID 19605386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).