5-[3-[[1-(2-cyclopentylethyl)piperidin-2-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C21H30FN3O4S — CID 169242008

IUPAC5-[3-[[1-(2-cyclopentylethyl)piperidin-2-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(CC3CCCCN3CCC3CCCC3)c2F)S(=O)(=O)N1
InChIInChI=1S/C21H30FN3O4S/c22-20-16(8-9-18(26)21(20)25-14-19(27)23-30(25,28)29)13-17-7-3-4-11-24(17)12-10-15-5-1-2-6-15/h8-9,15,17,26H,1-7,10-14H2,(H,23,27)
InChIKeyDSUJANFRNARLNU-UHFFFAOYSA-N
MW439.55 g/mol
LogP2.69
Rot. Bonds6

About 5-[3-[[1-(2-cyclopentylethyl)piperidin-2-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[3-[[1-(2-cyclopentylethyl)piperidin-2-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169242008) has the molecular formula C21H30FN3O4S and a molecular weight of 439.55 g/mol. Its IUPAC name is 5-[3-[[1-(2-cyclopentylethyl)piperidin-2-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[3-[[1-(2-cyclopentylethyl)piperidin-2-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169242008
Molecular FormulaC21H30FN3O4S
Molecular Weight439.55 g/mol
Exact Mass439.19
IUPAC Name5-[3-[[1-(2-cyclopentylethyl)piperidin-2-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(CC3CCCCN3CCC3CCCC3)c2F)S(=O)(=O)N1
InChIInChI=1S/C21H30FN3O4S/c22-20-16(8-9-18(26)21(20)25-14-19(27)23-30(25,28)29)13-17-7-3-4-11-24(17)12-10-15-5-1-2-6-15/h8-9,15,17,26H,1-7,10-14H2,(H,23,27)
InChIKeyDSUJANFRNARLNU-UHFFFAOYSA-N
XLogP2.69
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[1-(2-cyclopentylethyl)piperidin-2-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[3-[[1-(2-cyclopentylethyl)piperidin-2-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169242008) is 5-[3-[[1-(2-cyclopentylethyl)piperidin-2-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[3-[[1-(2-cyclopentylethyl)piperidin-2-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[3-[[1-(2-cyclopentylethyl)piperidin-2-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)ccc(CC3CCCCN3CCC3CCCC3)c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[3-[[1-(2-cyclopentylethyl)piperidin-2-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is DSUJANFRNARLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O4S/c22-20-16(8-9-18(26)21(20)25-14-19(27)23-30(25,28)29)13-17-7-3-4-11-24(17)12-10-15-5-1-2-6-15/h8-9,15,17,26H,1-7,10-14H2,(H,23,27).
What are the key properties of 5-[3-[[1-(2-cyclopentylethyl)piperidin-2-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[3-[[1-(2-cyclopentylethyl)piperidin-2-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 439.55 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[1-(2-cyclopentylethyl)piperidin-2-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169242008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).