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

C19H26FN3O4S — CID 169242193

IUPAC5-[4-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc(CC3CCN(CC4CCCC4)C3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C19H26FN3O4S/c20-16-8-15(7-14-5-6-22(11-14)10-13-3-1-2-4-13)9-17(24)19(16)23-12-18(25)21-28(23,26)27/h8-9,13-14,24H,1-7,10-12H2,(H,21,25)
InChIKeyJDTODQJAGYPCGC-UHFFFAOYSA-N
MW411.50 g/mol
LogP1.77
Rot. Bonds5

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

5-[4-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169242193) has the molecular formula C19H26FN3O4S and a molecular weight of 411.50 g/mol. Its IUPAC name is 5-[4-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169242193
Molecular FormulaC19H26FN3O4S
Molecular Weight411.50 g/mol
Exact Mass411.16
IUPAC Name5-[4-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc(CC3CCN(CC4CCCC4)C3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C19H26FN3O4S/c20-16-8-15(7-14-5-6-22(11-14)10-13-3-1-2-4-13)9-17(24)19(16)23-12-18(25)21-28(23,26)27/h8-9,13-14,24H,1-7,10-12H2,(H,21,25)
InChIKeyJDTODQJAGYPCGC-UHFFFAOYSA-N
XLogP1.77
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169242193) is 5-[4-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[4-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc(CC3CCN(CC4CCCC4)C3)cc2F)S(=O)(=O)N1.
What is the InChIKey of 5-[4-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is JDTODQJAGYPCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O4S/c20-16-8-15(7-14-5-6-22(11-14)10-13-3-1-2-4-13)9-17(24)19(16)23-12-18(25)21-28(23,26)27/h8-9,13-14,24H,1-7,10-12H2,(H,21,25).
What are the key properties of 5-[4-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 411.50 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169242193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).