tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-(2-methylsulfinylethyl)carbamate

C18H19BrFN5O6S — CID 130425208

About tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-(2-methylsulfinylethyl)carbamate

tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-(2-methylsulfinylethyl)carbamate (PubChem CID 130425208) has the molecular formula C18H19BrFN5O6S and a molecular weight of 532.35 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-(2-methylsulfinylethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-(2-methylsulfinylethyl)carbamate
• PubChem CID: 130425208
• Molecular Formula: C18H19BrFN5O6S
• Molecular Weight: 532.35 g/mol
• Exact Mass: 531.02
• IUPAC Name: tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-(2-methylsulfinylethyl)carbamate
• SMILES: CS(=O)CCN(C(=O)OC(C)(C)C)c1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
• InChI: InChI=1S/C18H19BrFN5O6S/c1-18(2,3)29-16(26)24(7-8-32(4)28)14-13(21-31-23-14)15-22-30-17(27)25(15)10-5-6-12(20)11(19)9-10/h5-6,9H,7-8H2,1-4H3
• InChIKey: UENCOAOLELTCKG-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 133.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.35
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-(2-methylsulfinylethyl)carbamate?

The IUPAC name of tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-(2-methylsulfinylethyl)carbamate (CID 130425208) is tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-(2-methylsulfinylethyl)carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-(2-methylsulfinylethyl)carbamate?

The canonical SMILES for tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-(2-methylsulfinylethyl)carbamate is CS(=O)CCN(C(=O)OC(C)(C)C)c1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.

What is the InChIKey of tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-(2-methylsulfinylethyl)carbamate?

The InChIKey is UENCOAOLELTCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN5O6S/c1-18(2,3)29-16(26)24(7-8-32(4)28)14-13(21-31-23-14)15-22-30-17(27)25(15)10-5-6-12(20)11(19)9-10/h5-6,9H,7-8H2,1-4H3.

What are the key properties of tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-(2-methylsulfinylethyl)carbamate?

tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-(2-methylsulfinylethyl)carbamate has a molecular weight of 532.35 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-N-(2-methylsulfinylethyl)carbamate is sourced from PubChem (CID 130425208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).