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

C17H24FN3O4S — CID 169242252

IUPAC5-[4-[2-(4-ethylpiperidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCC1CCN(CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C17H24FN3O4S/c1-2-12-3-6-20(7-4-12)8-5-13-9-14(18)17(15(22)10-13)21-11-16(23)19-26(21,24)25/h9-10,12,22H,2-8,11H2,1H3,(H,19,23)
InChIKeyBSRIXXJAHBDLOF-UHFFFAOYSA-N
MW385.46 g/mol
LogP1.38
Rot. Bonds5

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

5-[4-[2-(4-ethylpiperidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169242252) has the molecular formula C17H24FN3O4S and a molecular weight of 385.46 g/mol. Its IUPAC name is 5-[4-[2-(4-ethylpiperidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[2-(4-ethylpiperidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169242252
Molecular FormulaC17H24FN3O4S
Molecular Weight385.46 g/mol
Exact Mass385.15
IUPAC Name5-[4-[2-(4-ethylpiperidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCC1CCN(CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C17H24FN3O4S/c1-2-12-3-6-20(7-4-12)8-5-13-9-14(18)17(15(22)10-13)21-11-16(23)19-26(21,24)25/h9-10,12,22H,2-8,11H2,1H3,(H,19,23)
InChIKeyBSRIXXJAHBDLOF-UHFFFAOYSA-N
XLogP1.38
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-ethylpiperidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-[2-(4-ethylpiperidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169242252) is 5-[4-[2-(4-ethylpiperidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[4-[2-(4-ethylpiperidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-[2-(4-ethylpiperidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CCC1CCN(CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)CC1.
What is the InChIKey of 5-[4-[2-(4-ethylpiperidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is BSRIXXJAHBDLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O4S/c1-2-12-3-6-20(7-4-12)8-5-13-9-14(18)17(15(22)10-13)21-11-16(23)19-26(21,24)25/h9-10,12,22H,2-8,11H2,1H3,(H,19,23).
What are the key properties of 5-[4-[2-(4-ethylpiperidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-[2-(4-ethylpiperidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 385.46 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-ethylpiperidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169242252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).