5-[4-[[2-(3-fluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

C22H30FN3O5S — CID 71523056

IUPAC5-[4-[[2-(3-fluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCC(CC3COC(c4ccc(S(C)(=O)=O)c(F)c4)OC3)CC2)n1
InChIInChI=1S/C22H30FN3O5S/c1-14(2)20-24-22(31-25-20)26-8-6-15(7-9-26)10-16-12-29-21(30-13-16)17-4-5-19(18(23)11-17)32(3,27)28/h4-5,11,14-16,21H,6-10,12-13H2,1-3H3
InChIKeyHDXODTAQBREMKK-UHFFFAOYSA-N
MW467.56 g/mol
LogP3.70
Rot. Bonds6

About 5-[4-[[2-(3-fluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

5-[4-[[2-(3-fluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 71523056) has the molecular formula C22H30FN3O5S and a molecular weight of 467.56 g/mol. Its IUPAC name is 5-[4-[[2-(3-fluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[[2-(3-fluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID71523056
Molecular FormulaC22H30FN3O5S
Molecular Weight467.56 g/mol
Exact Mass467.19
IUPAC Name5-[4-[[2-(3-fluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCC(CC3COC(c4ccc(S(C)(=O)=O)c(F)c4)OC3)CC2)n1
InChIInChI=1S/C22H30FN3O5S/c1-14(2)20-24-22(31-25-20)26-8-6-15(7-9-26)10-16-12-29-21(30-13-16)17-4-5-19(18(23)11-17)32(3,27)28/h4-5,11,14-16,21H,6-10,12-13H2,1-3H3
InChIKeyHDXODTAQBREMKK-UHFFFAOYSA-N
XLogP3.70
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-(3-fluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[[2-(3-fluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 71523056) is 5-[4-[[2-(3-fluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[[2-(3-fluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[[2-(3-fluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(N2CCC(CC3COC(c4ccc(S(C)(=O)=O)c(F)c4)OC3)CC2)n1.
What is the InChIKey of 5-[4-[[2-(3-fluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is HDXODTAQBREMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O5S/c1-14(2)20-24-22(31-25-20)26-8-6-15(7-9-26)10-16-12-29-21(30-13-16)17-4-5-19(18(23)11-17)32(3,27)28/h4-5,11,14-16,21H,6-10,12-13H2,1-3H3.
What are the key properties of 5-[4-[[2-(3-fluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[4-[[2-(3-fluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 467.56 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[2-(3-fluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 71523056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).