5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)piperidin-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

C18H26FN3O3S — CID 168900658

IUPAC5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)piperidin-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCN1CCCC(c2ccc(O)c(N3CC(=O)NS3=O)c2F)C1
InChIInChI=1S/C18H26FN3O3S/c1-12(2)7-9-21-8-3-4-13(10-21)14-5-6-15(23)18(17(14)19)22-11-16(24)20-26(22)25/h5-6,12-13,23H,3-4,7-11H2,1-2H3,(H,20,24)
InChIKeyQUQHSSBYVXIEKU-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.27
Rot. Bonds5

About 5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)piperidin-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)piperidin-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900658) has the molecular formula C18H26FN3O3S and a molecular weight of 383.49 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)piperidin-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)piperidin-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900658
Molecular FormulaC18H26FN3O3S
Molecular Weight383.49 g/mol
Exact Mass383.17
IUPAC Name5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)piperidin-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCN1CCCC(c2ccc(O)c(N3CC(=O)NS3=O)c2F)C1
InChIInChI=1S/C18H26FN3O3S/c1-12(2)7-9-21-8-3-4-13(10-21)14-5-6-15(23)18(17(14)19)22-11-16(24)20-26(22)25/h5-6,12-13,23H,3-4,7-11H2,1-2H3,(H,20,24)
InChIKeyQUQHSSBYVXIEKU-UHFFFAOYSA-N
XLogP2.27
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)piperidin-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)piperidin-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 168900658) is 5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)piperidin-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)piperidin-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)piperidin-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is CC(C)CCN1CCCC(c2ccc(O)c(N3CC(=O)NS3=O)c2F)C1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)piperidin-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is QUQHSSBYVXIEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O3S/c1-12(2)7-9-21-8-3-4-13(10-21)14-5-6-15(23)18(17(14)19)22-11-16(24)20-26(22)25/h5-6,12-13,23H,3-4,7-11H2,1-2H3,(H,20,24).
What are the key properties of 5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)piperidin-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)piperidin-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 383.49 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)piperidin-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).