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

C14H17FN4O5S — CID 171990974

IUPAC5-[2-fluoro-6-hydroxy-4-[[(6-oxopiperidin-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CCCC(NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)N1
InChIInChI=1S/C14H17FN4O5S/c15-9-4-8(6-16-11-2-1-3-12(21)17-11)5-10(20)14(9)19-7-13(22)18-25(19,23)24/h4-5,11,16,20H,1-3,6-7H2,(H,17,21)(H,18,22)
InChIKeyBHUBPQNIXDLVRF-UHFFFAOYSA-N
MW372.38 g/mol
LogP-0.57
Rot. Bonds4

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

5-[2-fluoro-6-hydroxy-4-[[(6-oxopiperidin-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 171990974) has the molecular formula C14H17FN4O5S and a molecular weight of 372.38 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-4-[[(6-oxopiperidin-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-4-[[(6-oxopiperidin-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID171990974
Molecular FormulaC14H17FN4O5S
Molecular Weight372.38 g/mol
Exact Mass372.09
IUPAC Name5-[2-fluoro-6-hydroxy-4-[[(6-oxopiperidin-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CCCC(NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)N1
InChIInChI=1S/C14H17FN4O5S/c15-9-4-8(6-16-11-2-1-3-12(21)17-11)5-10(20)14(9)19-7-13(22)18-25(19,23)24/h4-5,11,16,20H,1-3,6-7H2,(H,17,21)(H,18,22)
InChIKeyBHUBPQNIXDLVRF-UHFFFAOYSA-N
XLogP-0.57
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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-[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)-1-methylsulfinylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170052861
5-[4-[[(6-cyclopropyl-3-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171755518
5-[2-fluoro-4-[2-(3-fluoroazetidin-1-yl)ethyl]-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242074
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-[4-[2-(1,3-dihydroisoindol-2-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242184
5-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242149
5-[4-[[(4-ethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171565036

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-4-[[(6-oxopiperidin-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-4-[[(6-oxopiperidin-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 171990974) is 5-[2-fluoro-6-hydroxy-4-[[(6-oxopiperidin-2-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-[[(6-oxopiperidin-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-4-[[(6-oxopiperidin-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CCCC(NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)N1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-4-[[(6-oxopiperidin-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is BHUBPQNIXDLVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O5S/c15-9-4-8(6-16-11-2-1-3-12(21)17-11)5-10(20)14(9)19-7-13(22)18-25(19,23)24/h4-5,11,16,20H,1-3,6-7H2,(H,17,21)(H,18,22).
What are the key properties of 5-[2-fluoro-6-hydroxy-4-[[(6-oxopiperidin-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-4-[[(6-oxopiperidin-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 372.38 g/mol, XLogP of -0.57, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-4-[[(6-oxopiperidin-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 171990974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).