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

C15H21FN4O5S2 — CID 170052861

IUPAC5-[2-fluoro-6-hydroxy-4-[[[(3R)-1-methylsulfinylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCS(=O)N1CCC[C@@H](NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)C1
InChIInChI=1S/C15H21FN4O5S2/c1-26(23)19-4-2-3-11(8-19)17-7-10-5-12(16)15(13(21)6-10)20-9-14(22)18-27(20,24)25/h5-6,11,17,21H,2-4,7-9H2,1H3,(H,18,22)/t11-,26?/m1/s1
InChIKeyKKIZCFRYAMKAMK-RRSIMWOXSA-N
MW420.49 g/mol
LogP-0.44
Rot. Bonds5

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

5-[2-fluoro-6-hydroxy-4-[[[(3R)-1-methylsulfinylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 170052861) has the molecular formula C15H21FN4O5S2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-4-[[[(3R)-1-methylsulfinylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-4-[[[(3R)-1-methylsulfinylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID170052861
Molecular FormulaC15H21FN4O5S2
Molecular Weight420.49 g/mol
Exact Mass420.09
IUPAC Name5-[2-fluoro-6-hydroxy-4-[[[(3R)-1-methylsulfinylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCS(=O)N1CCC[C@@H](NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)C1
InChIInChI=1S/C15H21FN4O5S2/c1-26(23)19-4-2-3-11(8-19)17-7-10-5-12(16)15(13(21)6-10)20-9-14(22)18-27(20,24)25/h5-6,11,17,21H,2-4,7-9H2,1H3,(H,18,22)/t11-,26?/m1/s1
InChIKeyKKIZCFRYAMKAMK-RRSIMWOXSA-N
XLogP-0.44
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[2-fluoro-6-hydroxy-4-[[[(3R)-1-methylsulfinylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Related Compounds

5-[4-[[[(3S)-1-acetylpiperidin-3-yl]amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169119953
5-[2-fluoro-6-hydroxy-4-[[[(3R)-piperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169119808
5-[4-[[(1-ethylpiperidin-4-yl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169119942
5-[2-fluoro-6-hydroxy-4-[[(6-oxopiperidin-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171990974
5-[4-[[(6-cyclopropyl-3-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171755518
5-[4-[[(4-ethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171565036
5-[4-[(3-aminopyrrolidin-1-yl)methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242059
5-[4-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242193
5-[4-[2-(4-ethylpiperidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242252
5-[2-fluoro-4-[2-(3-fluoroazetidin-1-yl)ethyl]-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242074
5-[2-fluoro-6-hydroxy-4-[[1-(3-methylbutyl)pyrrolidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169241976
6-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-4-methylpyridine-3-carbonitrile
CID 171564997

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-4-[[[(3R)-1-methylsulfinylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-4-[[[(3R)-1-methylsulfinylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 170052861) is 5-[2-fluoro-6-hydroxy-4-[[[(3R)-1-methylsulfinylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-4-[[[(3R)-1-methylsulfinylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-4-[[[(3R)-1-methylsulfinylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CS(=O)N1CCC[C@@H](NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)C1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-4-[[[(3R)-1-methylsulfinylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is KKIZCFRYAMKAMK-RRSIMWOXSA-N. The full InChI is InChI=1S/C15H21FN4O5S2/c1-26(23)19-4-2-3-11(8-19)17-7-10-5-12(16)15(13(21)6-10)20-9-14(22)18-27(20,24)25/h5-6,11,17,21H,2-4,7-9H2,1H3,(H,18,22)/t11-,26?/m1/s1.
What are the key properties of 5-[2-fluoro-6-hydroxy-4-[[[(3R)-1-methylsulfinylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-4-[[[(3R)-1-methylsulfinylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 420.49 g/mol, XLogP of -0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-4-[[[(3R)-1-methylsulfinylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 170052861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).