5-[4-[[[(3S)-1-acetylpiperidin-3-yl]amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C16H21FN4O5S — CID 169119953

IUPAC5-[4-[[[(3S)-1-acetylpiperidin-3-yl]amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(=O)N1CCC[C@H](NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)C1
InChIInChI=1S/C16H21FN4O5S/c1-10(22)20-4-2-3-12(8-20)18-7-11-5-13(17)16(14(23)6-11)21-9-15(24)19-27(21,25)26/h5-6,12,18,23H,2-4,7-9H2,1H3,(H,19,24)/t12-/m0/s1
InChIKeyVKIUVHGEMRWZEJ-LBPRGKRZSA-N
MW400.43 g/mol
LogP-0.19
Rot. Bonds4

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

5-[4-[[[(3S)-1-acetylpiperidin-3-yl]amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169119953) has the molecular formula C16H21FN4O5S and a molecular weight of 400.43 g/mol. Its IUPAC name is 5-[4-[[[(3S)-1-acetylpiperidin-3-yl]amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[[[(3S)-1-acetylpiperidin-3-yl]amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169119953
Molecular FormulaC16H21FN4O5S
Molecular Weight400.43 g/mol
Exact Mass400.12
IUPAC Name5-[4-[[[(3S)-1-acetylpiperidin-3-yl]amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(=O)N1CCC[C@H](NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)C1
InChIInChI=1S/C16H21FN4O5S/c1-10(22)20-4-2-3-12(8-20)18-7-11-5-13(17)16(14(23)6-11)21-9-15(24)19-27(21,25)26/h5-6,12,18,23H,2-4,7-9H2,1H3,(H,19,24)/t12-/m0/s1
InChIKeyVKIUVHGEMRWZEJ-LBPRGKRZSA-N
XLogP-0.19
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-[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-[[(6-cyclopropyl-3-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171755518
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-[[(4-ethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171565036
5-[2-fluoro-6-hydroxy-4-[2-[(3R)-3-(2-methylprop-2-enyl)pyrrolidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176695972
5-[2-fluoro-4-[2-(3-fluoroazetidin-1-yl)ethyl]-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242074
1-[3-(benzylamino)piperidin-1-yl]ethanone
CID 83993665
5-[3-[(cyclohexylamino)methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169119988
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-[4-[[[(3S)-1-acetylpiperidin-3-yl]amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-[[[(3S)-1-acetylpiperidin-3-yl]amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169119953) is 5-[4-[[[(3S)-1-acetylpiperidin-3-yl]amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[4-[[[(3S)-1-acetylpiperidin-3-yl]amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-[[[(3S)-1-acetylpiperidin-3-yl]amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(=O)N1CCC[C@H](NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)C1.
What is the InChIKey of 5-[4-[[[(3S)-1-acetylpiperidin-3-yl]amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is VKIUVHGEMRWZEJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21FN4O5S/c1-10(22)20-4-2-3-12(8-20)18-7-11-5-13(17)16(14(23)6-11)21-9-15(24)19-27(21,25)26/h5-6,12,18,23H,2-4,7-9H2,1H3,(H,19,24)/t12-/m0/s1.
What are the key properties of 5-[4-[[[(3S)-1-acetylpiperidin-3-yl]amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-[[[(3S)-1-acetylpiperidin-3-yl]amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 400.43 g/mol, XLogP of -0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[[(3S)-1-acetylpiperidin-3-yl]amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169119953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).