[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate

C18H24FN3O5S — CID 55533263

IUPAC[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESCC(C)Cc1noc(COC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C18H24FN3O5S/c1-13(2)11-16-20-17(27-21-16)12-26-18(23)5-4-10-22(3)28(24,25)15-8-6-14(19)7-9-15/h6-9,13H,4-5,10-12H2,1-3H3
InChIKeyQHOVOHJETZESLH-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.55
Rot. Bonds10

About [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate (PubChem CID 55533263) has the molecular formula C18H24FN3O5S and a molecular weight of 413.47 g/mol. Its IUPAC name is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
PubChem CID55533263
Molecular FormulaC18H24FN3O5S
Molecular Weight413.47 g/mol
Exact Mass413.14
IUPAC Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESCC(C)Cc1noc(COC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C18H24FN3O5S/c1-13(2)11-16-20-17(27-21-16)12-26-18(23)5-4-10-22(3)28(24,25)15-8-6-14(19)7-9-15/h6-9,13H,4-5,10-12H2,1-3H3
InChIKeyQHOVOHJETZESLH-UHFFFAOYSA-N
XLogP2.55
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55534243
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 36828821
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(thiophen-2-ylsulfonyl)amino]butanoate
CID 42412405
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 55359237
2-(4-fluorophenoxy)-N-methyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 134018560
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55533824
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 31047019
[2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 99799868
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 55358827
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 30800330
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 55521981
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-sulfamoylfuran-2-carboxylate
CID 55643888

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate (CID 55533263) is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The canonical SMILES for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate is CC(C)Cc1noc(COC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)n1.
What is the InChIKey of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The InChIKey is QHOVOHJETZESLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O5S/c1-13(2)11-16-20-17(27-21-16)12-26-18(23)5-4-10-22(3)28(24,25)15-8-6-14(19)7-9-15/h6-9,13H,4-5,10-12H2,1-3H3.
What are the key properties of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate has a molecular weight of 413.47 g/mol, XLogP of 2.55, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 55533263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).