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-methylsulfanylethyl)carbamate

C18H19BrFN5O5S — CID 130425211

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-methylsulfanylethyl)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-methylsulfanylethyl)carbamate (PubChem CID 130425211) has the molecular formula C18H19BrFN5O5S and a molecular weight of 516.35 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-methylsulfanylethyl)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-methylsulfanylethyl)carbamate
• PubChem CID: 130425211
• Molecular Formula: C18H19BrFN5O5S
• Molecular Weight: 516.35 g/mol
• Exact Mass: 515.03
• 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-methylsulfanylethyl)carbamate
• SMILES: CSCCN(C(=O)OC(C)(C)C)c1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
• InChI: InChI=1S/C18H19BrFN5O5S/c1-18(2,3)28-16(26)24(7-8-31-4)14-13(21-30-23-14)15-22-29-17(27)25(15)10-5-6-12(20)11(19)9-10/h5-6,9H,7-8H2,1-4H3
• InChIKey: IEWUDNJLQGPFBP-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 116.49 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.35
LogP ≤ 5	3.88
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-methylsulfanylethyl)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-methylsulfanylethyl)carbamate (CID 130425211) 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-methylsulfanylethyl)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-methylsulfanylethyl)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-methylsulfanylethyl)carbamate is CSCCN(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-methylsulfanylethyl)carbamate?

The InChIKey is IEWUDNJLQGPFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN5O5S/c1-18(2,3)28-16(26)24(7-8-31-4)14-13(21-30-23-14)15-22-29-17(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-methylsulfanylethyl)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-methylsulfanylethyl)carbamate has a molecular weight of 516.35 g/mol, XLogP of 3.88, 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-methylsulfanylethyl)carbamate is sourced from PubChem (CID 130425211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).