N-[4-[[1-[[diazenyl(methyl)amino]methyl]indol-2-yl]oxymethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide

C22H20F2N6O3S — CID 163847905

About N-[4-[[1-[[diazenyl(methyl)amino]methyl]indol-2-yl]oxymethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide

N-[4-[[1-[[diazenyl(methyl)amino]methyl]indol-2-yl]oxymethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide (PubChem CID 163847905) has the molecular formula C22H20F2N6O3S and a molecular weight of 486.50 g/mol. Its IUPAC name is N-[4-[[1-[[diazenyl(methyl)amino]methyl]indol-2-yl]oxymethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[[1-[[diazenyl(methyl)amino]methyl]indol-2-yl]oxymethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide
• PubChem CID: 163847905
• Molecular Formula: C22H20F2N6O3S
• Molecular Weight: 486.50 g/mol
• Exact Mass: 486.13
• IUPAC Name: N-[4-[[1-[[diazenyl(methyl)amino]methyl]indol-2-yl]oxymethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide
• SMILES: [H]/N=N/N(C)Cn1c(OCc2csc(NC(=O)C(F)(F)Oc3ccccc3)n2)cc2ccccc21
• InChI: InChI=1S/C22H20F2N6O3S/c1-29(28-25)14-30-18-10-6-5-7-15(18)11-19(30)32-12-16-13-34-21(26-16)27-20(31)22(23,24)33-17-8-3-2-4-9-17/h2-11,13,25H,12,14H2,1H3,(H,26,27,31)/b28-25+
• InChIKey: ORTSRSSHIXTQDF-AZPGRJICSA-N
• XLogP: 5.12
• TPSA: 104.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.50
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[[diazenyl(methyl)amino]methyl]indol-2-yl]oxymethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide?

The IUPAC name of N-[4-[[1-[[diazenyl(methyl)amino]methyl]indol-2-yl]oxymethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide (CID 163847905) is N-[4-[[1-[[diazenyl(methyl)amino]methyl]indol-2-yl]oxymethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide.

What is the SMILES notation for N-[4-[[1-[[diazenyl(methyl)amino]methyl]indol-2-yl]oxymethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide?

The canonical SMILES for N-[4-[[1-[[diazenyl(methyl)amino]methyl]indol-2-yl]oxymethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide is [H]/N=N/N(C)Cn1c(OCc2csc(NC(=O)C(F)(F)Oc3ccccc3)n2)cc2ccccc21.

What is the InChIKey of N-[4-[[1-[[diazenyl(methyl)amino]methyl]indol-2-yl]oxymethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide?

The InChIKey is ORTSRSSHIXTQDF-AZPGRJICSA-N. The full InChI is InChI=1S/C22H20F2N6O3S/c1-29(28-25)14-30-18-10-6-5-7-15(18)11-19(30)32-12-16-13-34-21(26-16)27-20(31)22(23,24)33-17-8-3-2-4-9-17/h2-11,13,25H,12,14H2,1H3,(H,26,27,31)/b28-25+.

What are the key properties of N-[4-[[1-[[diazenyl(methyl)amino]methyl]indol-2-yl]oxymethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide?

N-[4-[[1-[[diazenyl(methyl)amino]methyl]indol-2-yl]oxymethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide has a molecular weight of 486.50 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1-[[diazenyl(methyl)amino]methyl]indol-2-yl]oxymethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide is sourced from PubChem (CID 163847905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).