N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(5-hydroxypentyl)methanesulfonamide

C26H30FN3O5S — CID 57414730

About N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(5-hydroxypentyl)methanesulfonamide

N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(5-hydroxypentyl)methanesulfonamide (PubChem CID 57414730) has the molecular formula C26H30FN3O5S and a molecular weight of 515.61 g/mol. Its IUPAC name is N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(5-hydroxypentyl)methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(5-hydroxypentyl)methanesulfonamide
• PubChem CID: 57414730
• Molecular Formula: C26H30FN3O5S
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.19
• IUPAC Name: N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(5-hydroxypentyl)methanesulfonamide
• SMILES: CS(=O)(=O)N(CCCCCO)c1cc2oc(-c3ccc(F)cc3)c(C3=NCCON3)c2cc1C1CC1
• InChI: InChI=1S/C26H30FN3O5S/c1-36(32,33)30(12-3-2-4-13-31)22-16-23-21(15-20(22)17-5-6-17)24(26-28-11-14-34-29-26)25(35-23)18-7-9-19(27)10-8-18/h7-10,15-17,31H,2-6,11-14H2,1H3,(H,28,29)
• InChIKey: YXLJZTSSSVOJIU-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 104.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(5-hydroxypentyl)methanesulfonamide?

The IUPAC name of N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(5-hydroxypentyl)methanesulfonamide (CID 57414730) is N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(5-hydroxypentyl)methanesulfonamide.

What is the SMILES notation for N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(5-hydroxypentyl)methanesulfonamide?

The canonical SMILES for N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(5-hydroxypentyl)methanesulfonamide is CS(=O)(=O)N(CCCCCO)c1cc2oc(-c3ccc(F)cc3)c(C3=NCCON3)c2cc1C1CC1.

What is the InChIKey of N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(5-hydroxypentyl)methanesulfonamide?

The InChIKey is YXLJZTSSSVOJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O5S/c1-36(32,33)30(12-3-2-4-13-31)22-16-23-21(15-20(22)17-5-6-17)24(26-28-11-14-34-29-26)25(35-23)18-7-9-19(27)10-8-18/h7-10,15-17,31H,2-6,11-14H2,1H3,(H,28,29).

What are the key properties of N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(5-hydroxypentyl)methanesulfonamide?

N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(5-hydroxypentyl)methanesulfonamide has a molecular weight of 515.61 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(5-hydroxypentyl)methanesulfonamide is sourced from PubChem (CID 57414730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).