2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)benzamide

C24H28N4O6S2 — CID 174310692

About 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)benzamide (PubChem CID 174310692) has the molecular formula C24H28N4O6S2 and a molecular weight of 532.64 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)benzamide
• PubChem CID: 174310692
• Molecular Formula: C24H28N4O6S2
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.15
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)benzamide
• SMILES: CS(=O)(=O)n1c(=O)oc2ccc(NC(=O)c3ccc(NSCCO)cc3N3CCC4(CC3)CC4)cc21
• InChI: InChI=1S/C24H28N4O6S2/c1-36(32,33)28-20-14-16(3-5-21(20)34-23(28)31)25-22(30)18-4-2-17(26-35-13-12-29)15-19(18)27-10-8-24(6-7-24)9-11-27/h2-5,14-15,26,29H,6-13H2,1H3,(H,25,30)
• InChIKey: OJIYDWBUOXWSBU-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 133.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)benzamide (CID 174310692) is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)benzamide is CS(=O)(=O)n1c(=O)oc2ccc(NC(=O)c3ccc(NSCCO)cc3N3CCC4(CC3)CC4)cc21.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)benzamide?

The InChIKey is OJIYDWBUOXWSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6S2/c1-36(32,33)28-20-14-16(3-5-21(20)34-23(28)31)25-22(30)18-4-2-17(26-35-13-12-29)15-19(18)27-10-8-24(6-7-24)9-11-27/h2-5,14-15,26,29H,6-13H2,1H3,(H,25,30).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)benzamide has a molecular weight of 532.64 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)benzamide is sourced from PubChem (CID 174310692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).