prop-2-enyl 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoate

C24H33FN2O4S — CID 18782043

IUPACprop-2-enyl 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoate
SMILESC=CCOC(=O)CCCSC1CC(=O)N1CC(=O)NCCCCCCc1ccc(F)cc1
InChIInChI=1S/C24H33FN2O4S/c1-2-15-31-24(30)9-7-16-32-23-17-22(29)27(23)18-21(28)26-14-6-4-3-5-8-19-10-12-20(25)13-11-19/h2,10-13,23H,1,3-9,14-18H2,(H,26,28)
InChIKeyDGROCSUNAYDYGF-UHFFFAOYSA-N
MW464.60 g/mol
LogP3.85
Rot. Bonds16

About prop-2-enyl 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoate

prop-2-enyl 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoate (PubChem CID 18782043) has the molecular formula C24H33FN2O4S and a molecular weight of 464.60 g/mol. Its IUPAC name is prop-2-enyl 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoate
PubChem CID18782043
Molecular FormulaC24H33FN2O4S
Molecular Weight464.60 g/mol
Exact Mass464.21
IUPAC Nameprop-2-enyl 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoate
SMILESC=CCOC(=O)CCCSC1CC(=O)N1CC(=O)NCCCCCCc1ccc(F)cc1
InChIInChI=1S/C24H33FN2O4S/c1-2-15-31-24(30)9-7-16-32-23-17-22(29)27(23)18-21(28)26-14-6-4-3-5-8-19-10-12-20(25)13-11-19/h2,10-13,23H,1,3-9,14-18H2,(H,26,28)
InChIKeyDGROCSUNAYDYGF-UHFFFAOYSA-N
XLogP3.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate
CID 18781953
2-[1-[2-[6-(4-Fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetic acid
CID 18781963
4-[1-[2-[6-(4-Fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylbutanoic acid
CID 18781975
N-[6-(4-Fluorophenyl)hexyl]-[4-(3-carboxypropyl)thio-2-oxo-azetidin-1-yl]-acetamide
CID 18781976
Methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetate
CID 18781983
Prop-2-enyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate
CID 18781989
2-[1-[2-[6-(4-Fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetic acid
CID 18782015
N-[6-(4-Fluorophenyl)hexyl]-[4-(3-allyloxycarbonylpropyl)sulphinyl-2-oxo-azetidin-1-yi]-acetamide
CID 18782048
Prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]phenyl]acetate
CID 19605224
2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide
CID 19605272
Prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]phenyl]acetate
CID 19605282
N-(6-(2,4-Difluorophenyl)hexyl)-(4-benzylthio-2-oxoazetidin-1-yl)acetamide
CID 19605334

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoate?
The IUPAC name of prop-2-enyl 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoate (CID 18782043) is prop-2-enyl 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoate.
What is the SMILES notation for prop-2-enyl 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoate?
The canonical SMILES for prop-2-enyl 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoate is C=CCOC(=O)CCCSC1CC(=O)N1CC(=O)NCCCCCCc1ccc(F)cc1.
What is the InChIKey of prop-2-enyl 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoate?
The InChIKey is DGROCSUNAYDYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN2O4S/c1-2-15-31-24(30)9-7-16-32-23-17-22(29)27(23)18-21(28)26-14-6-4-3-5-8-19-10-12-20(25)13-11-19/h2,10-13,23H,1,3-9,14-18H2,(H,26,28).
What are the key properties of prop-2-enyl 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoate?
prop-2-enyl 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoate has a molecular weight of 464.60 g/mol, XLogP of 3.85, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoate is sourced from PubChem (CID 18782043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).