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

C18H17FN6O5S — CID 129260813

About tert-butyl N-[2-[[4-[4-(3-cyano-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-cyano-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate (PubChem CID 129260813) has the molecular formula C18H17FN6O5S and a molecular weight of 448.44 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[4-(3-cyano-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-cyano-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate
• PubChem CID: 129260813
• Molecular Formula: C18H17FN6O5S
• Molecular Weight: 448.44 g/mol
• Exact Mass: 448.10
• IUPAC Name: tert-butyl N-[2-[[4-[4-(3-cyano-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(C#N)c1
• InChI: InChI=1S/C18H17FN6O5S/c1-18(2,3)28-16(26)21-6-7-31-15-13(22-30-24-15)14-23-29-17(27)25(14)11-4-5-12(19)10(8-11)9-20/h4-5,8H,6-7H2,1-3H3,(H,21,26)
• InChIKey: IISLMAQWYBJIDL-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 149.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.44
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-cyano-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-cyano-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate (CID 129260813) is tert-butyl N-[2-[[4-[4-(3-cyano-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-cyano-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-cyano-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(C#N)c1.

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

The InChIKey is IISLMAQWYBJIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O5S/c1-18(2,3)28-16(26)21-6-7-31-15-13(22-30-24-15)14-23-29-17(27)25(14)11-4-5-12(19)10(8-11)9-20/h4-5,8H,6-7H2,1-3H3,(H,21,26).

What are the key properties of tert-butyl N-[2-[[4-[4-(3-cyano-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-cyano-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate has a molecular weight of 448.44 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[4-[4-(3-cyano-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate is sourced from PubChem (CID 129260813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).