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

C16H22FN3O4S — CID 169241968

IUPAC5-[2-fluoro-6-hydroxy-4-[(1-methylazepan-4-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCN1CCCC(Cc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C16H22FN3O4S/c1-19-5-2-3-11(4-6-19)7-12-8-13(17)16(14(21)9-12)20-10-15(22)18-25(20,23)24/h8-9,11,21H,2-7,10H2,1H3,(H,18,22)
InChIKeyADDOYMDUBTWMJX-UHFFFAOYSA-N
MW371.43 g/mol
LogP0.99
Rot. Bonds3

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

5-[2-fluoro-6-hydroxy-4-[(1-methylazepan-4-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169241968) has the molecular formula C16H22FN3O4S and a molecular weight of 371.43 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-4-[(1-methylazepan-4-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-4-[(1-methylazepan-4-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169241968
Molecular FormulaC16H22FN3O4S
Molecular Weight371.43 g/mol
Exact Mass371.13
IUPAC Name5-[2-fluoro-6-hydroxy-4-[(1-methylazepan-4-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCN1CCCC(Cc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C16H22FN3O4S/c1-19-5-2-3-11(4-6-19)7-12-8-13(17)16(14(21)9-12)20-10-15(22)18-25(20,23)24/h8-9,11,21H,2-7,10H2,1H3,(H,18,22)
InChIKeyADDOYMDUBTWMJX-UHFFFAOYSA-N
XLogP0.99
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 50.99
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-methylazepan-4-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-4-[(1-methylazepan-4-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169241968) is 5-[2-fluoro-6-hydroxy-4-[(1-methylazepan-4-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-methylazepan-4-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-4-[(1-methylazepan-4-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)CC1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-4-[(1-methylazepan-4-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is ADDOYMDUBTWMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O4S/c1-19-5-2-3-11(4-6-19)7-12-8-13(17)16(14(21)9-12)20-10-15(22)18-25(20,23)24/h8-9,11,21H,2-7,10H2,1H3,(H,18,22).
What are the key properties of 5-[2-fluoro-6-hydroxy-4-[(1-methylazepan-4-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-4-[(1-methylazepan-4-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 371.43 g/mol, XLogP of 0.99, 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-methylazepan-4-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169241968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).