N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(3-isocyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide

C26H30N8O4S — CID 176849382

About N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(3-isocyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(3-isocyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide (PubChem CID 176849382) has the molecular formula C26H30N8O4S and a molecular weight of 550.65 g/mol. Its IUPAC name is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(3-isocyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(3-isocyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide
• PubChem CID: 176849382
• Molecular Formula: C26H30N8O4S
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.21
• IUPAC Name: N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(3-isocyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide
• SMILES: [C-]#[N+]C1CN(c2nc(C)cc(-c3nnc(-c4ccc(NS(=O)(=O)CCO)cc4N4CCC5(CC4)CC5)o3)n2)C1
• InChI: InChI=1S/C26H30N8O4S/c1-17-13-21(29-25(28-17)34-15-19(16-34)27-2)24-31-30-23(38-24)20-4-3-18(32-39(36,37)12-11-35)14-22(20)33-9-7-26(5-6-26)8-10-33/h3-4,13-14,19,32,35H,5-12,15-16H2,1H3
• InChIKey: YBURSPPCYLQCTJ-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 141.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(3-isocyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide?

The IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(3-isocyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide (CID 176849382) is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(3-isocyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide.

What is the SMILES notation for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(3-isocyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide?

The canonical SMILES for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(3-isocyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide is [C-]#[N+]C1CN(c2nc(C)cc(-c3nnc(-c4ccc(NS(=O)(=O)CCO)cc4N4CCC5(CC4)CC5)o3)n2)C1.

What is the InChIKey of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(3-isocyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide?

The InChIKey is YBURSPPCYLQCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O4S/c1-17-13-21(29-25(28-17)34-15-19(16-34)27-2)24-31-30-23(38-24)20-4-3-18(32-39(36,37)12-11-35)14-22(20)33-9-7-26(5-6-26)8-10-33/h3-4,13-14,19,32,35H,5-12,15-16H2,1H3.

What are the key properties of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(3-isocyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide?

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(3-isocyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide has a molecular weight of 550.65 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(3-isocyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 176849382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).