tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]piperidine-1-carboxylate

C20H21BrFN5O5S — CID 175210311

IUPACtert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2nonc2-c2noc(=O)n2-c2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C20H21BrFN5O5S/c1-20(2,3)30-18(28)26-8-6-12(7-9-26)33-17-15(23-32-25-17)16-24-31-19(29)27(16)11-4-5-14(22)13(21)10-11/h4-5,10,12H,6-9H2,1-3H3
InChIKeyILKYVPMAJAPYGY-UHFFFAOYSA-N
MW542.39 g/mol
LogP4.27
Rot. Bonds4

About tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]piperidine-1-carboxylate (PubChem CID 175210311) has the molecular formula C20H21BrFN5O5S and a molecular weight of 542.39 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]piperidine-1-carboxylate
PubChem CID175210311
Molecular FormulaC20H21BrFN5O5S
Molecular Weight542.39 g/mol
Exact Mass541.04
IUPAC Nametert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2nonc2-c2noc(=O)n2-c2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C20H21BrFN5O5S/c1-20(2,3)30-18(28)26-8-6-12(7-9-26)33-17-15(23-32-25-17)16-24-31-19(29)27(16)11-4-5-14(22)13(21)10-11/h4-5,10,12H,6-9H2,1-3H3
InChIKeyILKYVPMAJAPYGY-UHFFFAOYSA-N
XLogP4.27
TPSA116.49 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]pyrrolidine-1-carboxylate
CID 155667745
tert-butyl N-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]azetidin-1-yl]sulfonylcarbamate
CID 175201525
4-(3-bromo-4-fluorophenyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl-sulfinatoamino]azetidin-3-yl]sulfanyl-1,2,5-oxadiazol-3-yl]-5-oxo-1,2,4-oxadiazole
CID 175201522
3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;ethane
CID 145385747
[4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]-4-phenylpiperidin-1-yl] 2,2,2-trifluoroacetate
CID 67436112
3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;methanamine
CID 142341882
3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-N-[dimethyl(oxo)-λ6-sulfanylidene]propanamide
CID 134454281
CID 160937538
CID 160937538
tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate
CID 118159157
4-(3-bromo-4-fluorophenyl)-3-[4-(4-hydroxybutoxyamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
CID 156664150
2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]guanidine
CID 146427741
tert-butyl 3-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 104928486

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]piperidine-1-carboxylate (CID 175210311) is tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Sc2nonc2-c2noc(=O)n2-c2ccc(F)c(Br)c2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]piperidine-1-carboxylate?
The InChIKey is ILKYVPMAJAPYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN5O5S/c1-20(2,3)30-18(28)26-8-6-12(7-9-26)33-17-15(23-32-25-17)16-24-31-19(29)27(16)11-4-5-14(22)13(21)10-11/h4-5,10,12H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]piperidine-1-carboxylate has a molecular weight of 542.39 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]piperidine-1-carboxylate is sourced from PubChem (CID 175210311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).