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

C18H18BrFN6O7S2 — CID 175201525

About 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

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 (PubChem CID 175201525) has the molecular formula C18H18BrFN6O7S2 and a molecular weight of 593.41 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 175201525
• Molecular Formula: C18H18BrFN6O7S2
• Molecular Weight: 593.41 g/mol
• Exact Mass: 591.98
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)NS(=O)(=O)N1CC(Sc2nonc2-c2noc(=O)n2-c2ccc(F)c(Br)c2)C1
• InChI: InChI=1S/C18H18BrFN6O7S2/c1-18(2,3)31-16(27)24-35(29,30)25-7-10(8-25)34-15-13(21-33-23-15)14-22-32-17(28)26(14)9-4-5-12(20)11(19)6-9/h4-6,10H,7-8H2,1-3H3,(H,24,27)
• InChIKey: QVWCQYAHGWZMAM-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 162.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.41
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)OC(=O)NS(=O)(=O)N1CC(Sc2nonc2-c2noc(=O)n2-c2ccc(F)c(Br)c2)C1.

What is the InChIKey of 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?

The InChIKey is QVWCQYAHGWZMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN6O7S2/c1-18(2,3)31-16(27)24-35(29,30)25-7-10(8-25)34-15-13(21-33-23-15)14-22-32-17(28)26(14)9-4-5-12(20)11(19)6-9/h4-6,10H,7-8H2,1-3H3,(H,24,27).

What are the key properties of 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?

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 has a molecular weight of 593.41 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 175201525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).