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

C15H19F2N3O4S — CID 169242012

IUPAC5-[2-fluoro-4-[2-(3-fluoropiperidin-1-yl)ethyl]-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc(CCN3CCCC(F)C3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C15H19F2N3O4S/c16-11-2-1-4-19(8-11)5-3-10-6-12(17)15(13(21)7-10)20-9-14(22)18-25(20,23)24/h6-7,11,21H,1-5,8-9H2,(H,18,22)
InChIKeyAOQJKVVLEURNCY-UHFFFAOYSA-N
MW375.40 g/mol
LogP0.69
Rot. Bonds4

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

5-[2-fluoro-4-[2-(3-fluoropiperidin-1-yl)ethyl]-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169242012) has the molecular formula C15H19F2N3O4S and a molecular weight of 375.40 g/mol. Its IUPAC name is 5-[2-fluoro-4-[2-(3-fluoropiperidin-1-yl)ethyl]-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-4-[2-(3-fluoropiperidin-1-yl)ethyl]-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169242012
Molecular FormulaC15H19F2N3O4S
Molecular Weight375.40 g/mol
Exact Mass375.11
IUPAC Name5-[2-fluoro-4-[2-(3-fluoropiperidin-1-yl)ethyl]-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc(CCN3CCCC(F)C3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C15H19F2N3O4S/c16-11-2-1-4-19(8-11)5-3-10-6-12(17)15(13(21)7-10)20-9-14(22)18-25(20,23)24/h6-7,11,21H,1-5,8-9H2,(H,18,22)
InChIKeyAOQJKVVLEURNCY-UHFFFAOYSA-N
XLogP0.69
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-[2-(3-fluoropiperidin-1-yl)ethyl]-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-4-[2-(3-fluoropiperidin-1-yl)ethyl]-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169242012) is 5-[2-fluoro-4-[2-(3-fluoropiperidin-1-yl)ethyl]-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-4-[2-(3-fluoropiperidin-1-yl)ethyl]-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-4-[2-(3-fluoropiperidin-1-yl)ethyl]-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc(CCN3CCCC(F)C3)cc2F)S(=O)(=O)N1.
What is the InChIKey of 5-[2-fluoro-4-[2-(3-fluoropiperidin-1-yl)ethyl]-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is AOQJKVVLEURNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O4S/c16-11-2-1-4-19(8-11)5-3-10-6-12(17)15(13(21)7-10)20-9-14(22)18-25(20,23)24/h6-7,11,21H,1-5,8-9H2,(H,18,22).
What are the key properties of 5-[2-fluoro-4-[2-(3-fluoropiperidin-1-yl)ethyl]-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-4-[2-(3-fluoropiperidin-1-yl)ethyl]-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 375.40 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-[2-(3-fluoropiperidin-1-yl)ethyl]-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169242012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).