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

C20H30FN3O4S — CID 169242293

IUPAC5-[2-fluoro-6-hydroxy-3-[[1-(4-methylpentyl)piperidin-2-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCCN1CCCCC1Cc1ccc(O)c(N2CC(=O)NS2(=O)=O)c1F
InChIInChI=1S/C20H30FN3O4S/c1-14(2)6-5-11-23-10-4-3-7-16(23)12-15-8-9-17(25)20(19(15)21)24-13-18(26)22-29(24,27)28/h8-9,14,16,25H,3-7,10-13H2,1-2H3,(H,22,26)
InChIKeyJLFLSZORXJBTAL-UHFFFAOYSA-N
MW427.54 g/mol
LogP2.55
Rot. Bonds7

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

5-[2-fluoro-6-hydroxy-3-[[1-(4-methylpentyl)piperidin-2-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169242293) has the molecular formula C20H30FN3O4S and a molecular weight of 427.54 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-3-[[1-(4-methylpentyl)piperidin-2-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-3-[[1-(4-methylpentyl)piperidin-2-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169242293
Molecular FormulaC20H30FN3O4S
Molecular Weight427.54 g/mol
Exact Mass427.19
IUPAC Name5-[2-fluoro-6-hydroxy-3-[[1-(4-methylpentyl)piperidin-2-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCCN1CCCCC1Cc1ccc(O)c(N2CC(=O)NS2(=O)=O)c1F
InChIInChI=1S/C20H30FN3O4S/c1-14(2)6-5-11-23-10-4-3-7-16(23)12-15-8-9-17(25)20(19(15)21)24-13-18(26)22-29(24,27)28/h8-9,14,16,25H,3-7,10-13H2,1-2H3,(H,22,26)
InChIKeyJLFLSZORXJBTAL-UHFFFAOYSA-N
XLogP2.55
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-fluoro-6-hydroxy-3-[1-methyl-5-(3-methylbutyl)pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168901073
5-[3-(1-cyclopropylpiperidin-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900622
5-[3-(1-cyclopentylimidazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900729
5-[(2R)-4-fluoro-6-hydroxy-2-[(3-methylbutylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168884453
5-[5-fluoro-7-hydroxy-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169128546
5-[3-(azetidin-3-yloxy)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176856410
5-[3-(1-cycloheptylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168901078
5-[1-fluoro-3-hydroxy-7-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 156506650
5-(8-fluoro-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155346481
5-[1-fluoro-3-hydroxy-7-(2-hydroxypropoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155485028
5-[2-fluoro-6-hydroxy-3-(3-methyl-1,2-oxazol-5-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900634
5-[3-[1-[1-(2-amino-3-methylbutanoyl)pyrrolidine-3-carbonyl]-2-(cyclobutylmethyl)-2,3,4,7-tetrahydroazepin-6-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 172607909

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-3-[[1-(4-methylpentyl)piperidin-2-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-3-[[1-(4-methylpentyl)piperidin-2-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169242293) is 5-[2-fluoro-6-hydroxy-3-[[1-(4-methylpentyl)piperidin-2-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-3-[[1-(4-methylpentyl)piperidin-2-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-3-[[1-(4-methylpentyl)piperidin-2-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)CCCN1CCCCC1Cc1ccc(O)c(N2CC(=O)NS2(=O)=O)c1F.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-3-[[1-(4-methylpentyl)piperidin-2-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is JLFLSZORXJBTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O4S/c1-14(2)6-5-11-23-10-4-3-7-16(23)12-15-8-9-17(25)20(19(15)21)24-13-18(26)22-29(24,27)28/h8-9,14,16,25H,3-7,10-13H2,1-2H3,(H,22,26).
What are the key properties of 5-[2-fluoro-6-hydroxy-3-[[1-(4-methylpentyl)piperidin-2-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-3-[[1-(4-methylpentyl)piperidin-2-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 427.54 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-3-[[1-(4-methylpentyl)piperidin-2-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169242293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).