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

C19H28FN3O4S — CID 169242115

IUPAC5-[2-fluoro-6-hydroxy-3-[[(2S)-1-(3-methylbutyl)piperidin-2-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCN1CCCC[C@H]1Cc1ccc(O)c(N2CC(=O)NS2(=O)=O)c1F
InChIInChI=1S/C19H28FN3O4S/c1-13(2)8-10-22-9-4-3-5-15(22)11-14-6-7-16(24)19(18(14)20)23-12-17(25)21-28(23,26)27/h6-7,13,15,24H,3-5,8-12H2,1-2H3,(H,21,25)/t15-/m0/s1
InChIKeyCZUPOIJNMUAQKZ-HNNXBMFYSA-N
MW413.52 g/mol
LogP2.16
Rot. Bonds6

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

5-[2-fluoro-6-hydroxy-3-[[(2S)-1-(3-methylbutyl)piperidin-2-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169242115) has the molecular formula C19H28FN3O4S and a molecular weight of 413.52 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-3-[[(2S)-1-(3-methylbutyl)piperidin-2-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-3-[[(2S)-1-(3-methylbutyl)piperidin-2-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169242115
Molecular FormulaC19H28FN3O4S
Molecular Weight413.52 g/mol
Exact Mass413.18
IUPAC Name5-[2-fluoro-6-hydroxy-3-[[(2S)-1-(3-methylbutyl)piperidin-2-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCN1CCCC[C@H]1Cc1ccc(O)c(N2CC(=O)NS2(=O)=O)c1F
InChIInChI=1S/C19H28FN3O4S/c1-13(2)8-10-22-9-4-3-5-15(22)11-14-6-7-16(24)19(18(14)20)23-12-17(25)21-28(23,26)27/h6-7,13,15,24H,3-5,8-12H2,1-2H3,(H,21,25)/t15-/m0/s1
InChIKeyCZUPOIJNMUAQKZ-HNNXBMFYSA-N
XLogP2.16
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-3-[[(2S)-1-(3-methylbutyl)piperidin-2-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-3-[[(2S)-1-(3-methylbutyl)piperidin-2-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169242115) is 5-[2-fluoro-6-hydroxy-3-[[(2S)-1-(3-methylbutyl)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-[[(2S)-1-(3-methylbutyl)piperidin-2-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-3-[[(2S)-1-(3-methylbutyl)piperidin-2-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)CCN1CCCC[C@H]1Cc1ccc(O)c(N2CC(=O)NS2(=O)=O)c1F.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-3-[[(2S)-1-(3-methylbutyl)piperidin-2-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is CZUPOIJNMUAQKZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28FN3O4S/c1-13(2)8-10-22-9-4-3-5-15(22)11-14-6-7-16(24)19(18(14)20)23-12-17(25)21-28(23,26)27/h6-7,13,15,24H,3-5,8-12H2,1-2H3,(H,21,25)/t15-/m0/s1.
What are the key properties of 5-[2-fluoro-6-hydroxy-3-[[(2S)-1-(3-methylbutyl)piperidin-2-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-3-[[(2S)-1-(3-methylbutyl)piperidin-2-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 413.52 g/mol, XLogP of 2.16, 6 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-[[(2S)-1-(3-methylbutyl)piperidin-2-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169242115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).