5-[4-[[(1-ethylpiperidin-4-yl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C16H23FN4O4S — CID 169119942

IUPAC5-[4-[[(1-ethylpiperidin-4-yl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCN1CCC(NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C16H23FN4O4S/c1-2-20-5-3-12(4-6-20)18-9-11-7-13(17)16(14(22)8-11)21-10-15(23)19-26(21,24)25/h7-8,12,18,22H,2-6,9-10H2,1H3,(H,19,23)
InChIKeyUFKKOSULQVMLFL-UHFFFAOYSA-N
MW386.45 g/mol
LogP0.29
Rot. Bonds5

About 5-[4-[[(1-ethylpiperidin-4-yl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[4-[[(1-ethylpiperidin-4-yl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169119942) has the molecular formula C16H23FN4O4S and a molecular weight of 386.45 g/mol. Its IUPAC name is 5-[4-[[(1-ethylpiperidin-4-yl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[[(1-ethylpiperidin-4-yl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169119942
Molecular FormulaC16H23FN4O4S
Molecular Weight386.45 g/mol
Exact Mass386.14
IUPAC Name5-[4-[[(1-ethylpiperidin-4-yl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCN1CCC(NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C16H23FN4O4S/c1-2-20-5-3-12(4-6-20)18-9-11-7-13(17)16(14(22)8-11)21-10-15(23)19-26(21,24)25/h7-8,12,18,22H,2-6,9-10H2,1H3,(H,19,23)
InChIKeyUFKKOSULQVMLFL-UHFFFAOYSA-N
XLogP0.29
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[4-[[(1-ethylpiperidin-4-yl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Related Compounds

5-[2-fluoro-6-hydroxy-4-[[[(3R)-piperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169119808
5-[4-[[[(3S)-1-acetylpiperidin-3-yl]amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169119953
5-[2-fluoro-6-hydroxy-4-[[(6-oxopiperidin-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171990974
5-[2-fluoro-6-hydroxy-4-[[[(3R)-1-methylsulfinylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170052861
5-[4-[2-(4-ethylpiperidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242252
5-[4-[(3-aminopyrrolidin-1-yl)methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242059
5-[2-fluoro-6-hydroxy-4-[[1-(3-methylbutyl)pyrrolidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169241976
4-[[(1-ethylpiperidin-4-yl)amino]methyl]-2-fluorophenol
CID 103784727
5-[4-[[(4-ethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171565036
5-[4-[[(6-cyclopropyl-3-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171755518
5-[2-fluoro-6-hydroxy-4-[2-[(3R)-3-(2-methylprop-2-enyl)pyrrolidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176695972
5-[2-fluoro-4-[2-(3-fluoroazetidin-1-yl)ethyl]-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242074

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1-ethylpiperidin-4-yl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-[[(1-ethylpiperidin-4-yl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169119942) is 5-[4-[[(1-ethylpiperidin-4-yl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[4-[[(1-ethylpiperidin-4-yl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-[[(1-ethylpiperidin-4-yl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CCN1CCC(NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)CC1.
What is the InChIKey of 5-[4-[[(1-ethylpiperidin-4-yl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is UFKKOSULQVMLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O4S/c1-2-20-5-3-12(4-6-20)18-9-11-7-13(17)16(14(22)8-11)21-10-15(23)19-26(21,24)25/h7-8,12,18,22H,2-6,9-10H2,1H3,(H,19,23).
What are the key properties of 5-[4-[[(1-ethylpiperidin-4-yl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-[[(1-ethylpiperidin-4-yl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 386.45 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(1-ethylpiperidin-4-yl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169119942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).