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

C22H29FN2O4S — CID 18781989

IUPACprop-2-enyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate
SMILESC=CCOC(=O)CSC1CC(=O)N1CC(=O)NCCCCCCc1ccc(F)cc1
InChIInChI=1S/C22H29FN2O4S/c1-2-13-29-22(28)16-30-21-14-20(27)25(21)15-19(26)24-12-6-4-3-5-7-17-8-10-18(23)11-9-17/h2,8-11,21H,1,3-7,12-16H2,(H,24,26)
InChIKeyHMNMRSYNTYUUKU-UHFFFAOYSA-N
MW436.55 g/mol
LogP3.07
Rot. Bonds14

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

prop-2-enyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate (PubChem CID 18781989) has the molecular formula C22H29FN2O4S and a molecular weight of 436.55 g/mol. Its IUPAC name is prop-2-enyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate
PubChem CID18781989
Molecular FormulaC22H29FN2O4S
Molecular Weight436.55 g/mol
Exact Mass436.18
IUPAC Nameprop-2-enyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate
SMILESC=CCOC(=O)CSC1CC(=O)N1CC(=O)NCCCCCCc1ccc(F)cc1
InChIInChI=1S/C22H29FN2O4S/c1-2-13-29-22(28)16-30-21-14-20(27)25(21)15-19(26)24-12-6-4-3-5-7-17-8-10-18(23)11-9-17/h2,8-11,21H,1,3-7,12-16H2,(H,24,26)
InChIKeyHMNMRSYNTYUUKU-UHFFFAOYSA-N
XLogP3.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.07
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'}

Analyze prop-2-enyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate with MolForge

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Related Compounds

ethyl (2Z)-2-[3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2491050
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
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)thio-2-oxo-azetidin-1-yl]-acetamide
CID 18782043
N-[6-(4-Fluorophenyl)hexyl]-[4-(3-allyloxycarbonylpropyl)sulphinyl-2-oxo-azetidin-1-yi]-acetamide
CID 18782048
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 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate?
The IUPAC name of prop-2-enyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate (CID 18781989) is prop-2-enyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate.
What is the SMILES notation for prop-2-enyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate?
The canonical SMILES for prop-2-enyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate is C=CCOC(=O)CSC1CC(=O)N1CC(=O)NCCCCCCc1ccc(F)cc1.
What is the InChIKey of prop-2-enyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate?
The InChIKey is HMNMRSYNTYUUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O4S/c1-2-13-29-22(28)16-30-21-14-20(27)25(21)15-19(26)24-12-6-4-3-5-7-17-8-10-18(23)11-9-17/h2,8-11,21H,1,3-7,12-16H2,(H,24,26).
What are the key properties of prop-2-enyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate?
prop-2-enyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate has a molecular weight of 436.55 g/mol, XLogP of 3.07, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate is sourced from PubChem (CID 18781989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).