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

C20H30FN3O4S — CID 169242030

IUPAC5-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)(C)CCN1CCCC(Cc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)C1
InChIInChI=1S/C20H30FN3O4S/c1-20(2,3)6-8-23-7-4-5-14(12-23)9-15-10-16(21)19(17(25)11-15)24-13-18(26)22-29(24,27)28/h10-11,14,25H,4-9,12-13H2,1-3H3,(H,22,26)
InChIKeyAAJNOKZEYIFTHB-UHFFFAOYSA-N
MW427.54 g/mol
LogP2.40
Rot. Bonds5

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

5-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169242030) has the molecular formula C20H30FN3O4S and a molecular weight of 427.54 g/mol. Its IUPAC name is 5-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169242030
Molecular FormulaC20H30FN3O4S
Molecular Weight427.54 g/mol
Exact Mass427.19
IUPAC Name5-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)(C)CCN1CCCC(Cc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)C1
InChIInChI=1S/C20H30FN3O4S/c1-20(2,3)6-8-23-7-4-5-14(12-23)9-15-10-16(21)19(17(25)11-15)24-13-18(26)22-29(24,27)28/h10-11,14,25H,4-9,12-13H2,1-3H3,(H,22,26)
InChIKeyAAJNOKZEYIFTHB-UHFFFAOYSA-N
XLogP2.40
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169242030) is 5-[4-[[1-(3,3-dimethylbutyl)piperidin-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-(3,3-dimethylbutyl)piperidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)(C)CCN1CCCC(Cc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)C1.
What is the InChIKey of 5-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is AAJNOKZEYIFTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O4S/c1-20(2,3)6-8-23-7-4-5-14(12-23)9-15-10-16(21)19(17(25)11-15)24-13-18(26)22-29(24,27)28/h10-11,14,25H,4-9,12-13H2,1-3H3,(H,22,26).
What are the key properties of 5-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 427.54 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169242030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).