5-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C17H22FN3O4S — CID 169242149

IUPAC5-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc(CCN3CCC4(CC3)CC4)cc2F)S(=O)(=O)N1
InChIInChI=1S/C17H22FN3O4S/c18-13-9-12(1-6-20-7-4-17(2-3-17)5-8-20)10-14(22)16(13)21-11-15(23)19-26(21,24)25/h9-10,22H,1-8,11H2,(H,19,23)
InChIKeyZDPGULKOIXHDOA-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.13
Rot. Bonds4

About 5-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169242149) has the molecular formula C17H22FN3O4S and a molecular weight of 383.45 g/mol. Its IUPAC name is 5-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169242149
Molecular FormulaC17H22FN3O4S
Molecular Weight383.45 g/mol
Exact Mass383.13
IUPAC Name5-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc(CCN3CCC4(CC3)CC4)cc2F)S(=O)(=O)N1
InChIInChI=1S/C17H22FN3O4S/c18-13-9-12(1-6-20-7-4-17(2-3-17)5-8-20)10-14(22)16(13)21-11-15(23)19-26(21,24)25/h9-10,22H,1-8,11H2,(H,19,23)
InChIKeyZDPGULKOIXHDOA-UHFFFAOYSA-N
XLogP1.13
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169242149) is 5-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc(CCN3CCC4(CC3)CC4)cc2F)S(=O)(=O)N1.
What is the InChIKey of 5-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is ZDPGULKOIXHDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4S/c18-13-9-12(1-6-20-7-4-17(2-3-17)5-8-20)10-14(22)16(13)21-11-15(23)19-26(21,24)25/h9-10,22H,1-8,11H2,(H,19,23).
What are the key properties of 5-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 383.45 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169242149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).