5-[2-fluoro-6-hydroxy-4-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C15H20FN3O4S — CID 169241994

IUPAC5-[2-fluoro-6-hydroxy-4-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCN1CCCC(Cc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)C1
InChIInChI=1S/C15H20FN3O4S/c1-18-4-2-3-10(8-18)5-11-6-12(16)15(13(20)7-11)19-9-14(21)17-24(19,22)23/h6-7,10,20H,2-5,8-9H2,1H3,(H,17,21)
InChIKeyMBTNGOYIZWUNGD-UHFFFAOYSA-N
MW357.41 g/mol
LogP0.60
Rot. Bonds3

About 5-[2-fluoro-6-hydroxy-4-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-4-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169241994) has the molecular formula C15H20FN3O4S and a molecular weight of 357.41 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-4-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-4-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169241994
Molecular FormulaC15H20FN3O4S
Molecular Weight357.41 g/mol
Exact Mass357.12
IUPAC Name5-[2-fluoro-6-hydroxy-4-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCN1CCCC(Cc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)C1
InChIInChI=1S/C15H20FN3O4S/c1-18-4-2-3-10(8-18)5-11-6-12(16)15(13(20)7-11)19-9-14(21)17-24(19,22)23/h6-7,10,20H,2-5,8-9H2,1H3,(H,17,21)
InChIKeyMBTNGOYIZWUNGD-UHFFFAOYSA-N
XLogP0.60
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-4-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-4-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169241994) is 5-[2-fluoro-6-hydroxy-4-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-4-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-4-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CN1CCCC(Cc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)C1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-4-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is MBTNGOYIZWUNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O4S/c1-18-4-2-3-10(8-18)5-11-6-12(16)15(13(20)7-11)19-9-14(21)17-24(19,22)23/h6-7,10,20H,2-5,8-9H2,1H3,(H,17,21).
What are the key properties of 5-[2-fluoro-6-hydroxy-4-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-4-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 357.41 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-4-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169241994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).