N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide

C23H25N3O4S — CID 90582070

About N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide

N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide (PubChem CID 90582070) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide.

Molecular Properties

• Compound Name: N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
• PubChem CID: 90582070
• Molecular Formula: C23H25N3O4S
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.16
• IUPAC Name: N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
• SMILES: CSc1ccc(C(O)CNC(=O)C(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)cc1
• InChI: InChI=1S/C23H25N3O4S/c1-31-18-7-4-14(5-8-18)19(27)13-24-22(29)23(30)25-17-11-15-3-2-10-26-20(28)9-6-16(12-17)21(15)26/h4-5,7-8,11-12,19,27H,2-3,6,9-10,13H2,1H3,(H,24,29)(H,25,30)
• InChIKey: UWRVMXLZMMQXIL-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide?

The IUPAC name of N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide (CID 90582070) is N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide.

What is the SMILES notation for N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide?

The canonical SMILES for N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide is CSc1ccc(C(O)CNC(=O)C(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)cc1.

What is the InChIKey of N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide?

The InChIKey is UWRVMXLZMMQXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-31-18-7-4-14(5-8-18)19(27)13-24-22(29)23(30)25-17-11-15-3-2-10-26-20(28)9-6-16(12-17)21(15)26/h4-5,7-8,11-12,19,27H,2-3,6,9-10,13H2,1H3,(H,24,29)(H,25,30).

What are the key properties of N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide?

N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide has a molecular weight of 439.54 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide is sourced from PubChem (CID 90582070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).