N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide

C37H49F3N4O6SSi — CID 22574694

About N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide (PubChem CID 22574694) has the molecular formula C37H49F3N4O6SSi and a molecular weight of 762.97 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide
• PubChem CID: 22574694
• Molecular Formula: C37H49F3N4O6SSi
• Molecular Weight: 762.97 g/mol
• Exact Mass: 762.31
• IUPAC Name: N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide
• SMILES: CCOCc1cc(CN2C(=O)C3(CCCC3)N=C2CCC(F)(F)F)ccc1-c1ccccc1S(=O)(=O)N(COCC[Si](C)(C)C)c1onc(C)c1C
• InChI: InChI=1S/C37H49F3N4O6SSi/c1-7-48-24-29-22-28(23-43-33(16-19-37(38,39)40)41-36(35(43)45)17-10-11-18-36)14-15-30(29)31-12-8-9-13-32(31)51(46,47)44(25-49-20-21-52(4,5)6)34-26(2)27(3)42-50-34/h8-9,12-15,22H,7,10-11,16-21,23-25H2,1-6H3
• InChIKey: HICVOTVUIIPVGF-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 114.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.97
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide?

The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide (CID 22574694) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide.

What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide?

The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide is CCOCc1cc(CN2C(=O)C3(CCCC3)N=C2CCC(F)(F)F)ccc1-c1ccccc1S(=O)(=O)N(COCC[Si](C)(C)C)c1onc(C)c1C.

What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide?

The InChIKey is HICVOTVUIIPVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49F3N4O6SSi/c1-7-48-24-29-22-28(23-43-33(16-19-37(38,39)40)41-36(35(43)45)17-10-11-18-36)14-15-30(29)31-12-8-9-13-32(31)51(46,47)44(25-49-20-21-52(4,5)6)34-26(2)27(3)42-50-34/h8-9,12-15,22H,7,10-11,16-21,23-25H2,1-6H3.

What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide?

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide has a molecular weight of 762.97 g/mol, XLogP of 8.40, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide is sourced from PubChem (CID 22574694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).