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

C16H20FN3O4S — CID 168900622

IUPAC5-[3-(1-cyclopropylpiperidin-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(C3CCN(C4CC4)CC3)c2F)S(=O)(=O)N1
InChIInChI=1S/C16H20FN3O4S/c17-15-12(10-5-7-19(8-6-10)11-1-2-11)3-4-13(21)16(15)20-9-14(22)18-25(20,23)24/h3-4,10-11,21H,1-2,5-9H2,(H,18,22)
InChIKeyYSQBIIKYIIFRHC-UHFFFAOYSA-N
MW369.42 g/mol
LogP1.05
Rot. Bonds3

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

5-[3-(1-cyclopropylpiperidin-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900622) has the molecular formula C16H20FN3O4S and a molecular weight of 369.42 g/mol. Its IUPAC name is 5-[3-(1-cyclopropylpiperidin-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[3-(1-cyclopropylpiperidin-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900622
Molecular FormulaC16H20FN3O4S
Molecular Weight369.42 g/mol
Exact Mass369.12
IUPAC Name5-[3-(1-cyclopropylpiperidin-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(C3CCN(C4CC4)CC3)c2F)S(=O)(=O)N1
InChIInChI=1S/C16H20FN3O4S/c17-15-12(10-5-7-19(8-6-10)11-1-2-11)3-4-13(21)16(15)20-9-14(22)18-25(20,23)24/h3-4,10-11,21H,1-2,5-9H2,(H,18,22)
InChIKeyYSQBIIKYIIFRHC-UHFFFAOYSA-N
XLogP1.05
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(azetidin-3-yloxy)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176856410
5-[3-[(cyclohexylamino)methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169119988
5-[3-(1-cyclopentylimidazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900729
5-[3-(1-cycloheptylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168901078
5-[2-fluoro-6-hydroxy-3-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168901110
5-[2-fluoro-6-hydroxy-3-(3-methyl-2-oxo-1H-imidazol-5-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900958
5-[(7R)-7-amino-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176509509
5-[2-fluoro-6-hydroxy-3-(3-methyl-1,2-oxazol-5-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900634
5-(8-fluoro-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155346481
5-[2-fluoro-6-hydroxy-3-[(5S)-5-(2-methylcyclopropyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 172608168
5-[3-(1-tert-butylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168901131
N-[2-fluoro-4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]phenyl]cyclopropanesulfonamide
CID 168900484

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-cyclopropylpiperidin-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[3-(1-cyclopropylpiperidin-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168900622) is 5-[3-(1-cyclopropylpiperidin-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[3-(1-cyclopropylpiperidin-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[3-(1-cyclopropylpiperidin-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)ccc(C3CCN(C4CC4)CC3)c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[3-(1-cyclopropylpiperidin-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is YSQBIIKYIIFRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O4S/c17-15-12(10-5-7-19(8-6-10)11-1-2-11)3-4-13(21)16(15)20-9-14(22)18-25(20,23)24/h3-4,10-11,21H,1-2,5-9H2,(H,18,22).
What are the key properties of 5-[3-(1-cyclopropylpiperidin-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[3-(1-cyclopropylpiperidin-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 369.42 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-cyclopropylpiperidin-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).