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

C17H17BrFN5O5S — CID 129260703

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

tert-butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate (PubChem CID 129260703) has the molecular formula C17H17BrFN5O5S and a molecular weight of 502.32 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate
• PubChem CID: 129260703
• Molecular Formula: C17H17BrFN5O5S
• Molecular Weight: 502.32 g/mol
• Exact Mass: 501.01
• IUPAC Name: tert-butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCSc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
• InChI: InChI=1S/C17H17BrFN5O5S/c1-17(2,3)27-15(25)20-6-7-30-14-12(21-29-23-14)13-22-28-16(26)24(13)9-4-5-11(19)10(18)8-9/h4-5,8H,6-7H2,1-3H3,(H,20,25)
• InChIKey: FRVNGYCHOISEGA-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 125.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.32
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate (CID 129260703) is tert-butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCSc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.

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

The InChIKey is FRVNGYCHOISEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN5O5S/c1-17(2,3)27-15(25)20-6-7-30-14-12(21-29-23-14)13-22-28-16(26)24(13)9-4-5-11(19)10(18)8-9/h4-5,8H,6-7H2,1-3H3,(H,20,25).

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

tert-butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate has a molecular weight of 502.32 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate is sourced from PubChem (CID 129260703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).