2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-(1,3-thiazol-2-ylmethoxyimino)acetamide

C20H22N6O6S2 — CID 76630990

About 2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-(1,3-thiazol-2-ylmethoxyimino)acetamide

2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-(1,3-thiazol-2-ylmethoxyimino)acetamide (PubChem CID 76630990) has the molecular formula C20H22N6O6S2 and a molecular weight of 506.57 g/mol. Its IUPAC name is 2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-(1,3-thiazol-2-ylmethoxyimino)acetamide.

Molecular Properties

• Compound Name: 2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-(1,3-thiazol-2-ylmethoxyimino)acetamide
• PubChem CID: 76630990
• Molecular Formula: C20H22N6O6S2
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.10
• IUPAC Name: 2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-(1,3-thiazol-2-ylmethoxyimino)acetamide
• SMILES: COCCNS(=O)(=O)c1ccc(C(=NOCc2nccs2)C(=O)Nc2cnc(OC)cn2)cc1
• InChI: InChI=1S/C20H22N6O6S2/c1-30-9-7-24-34(28,29)15-5-3-14(4-6-15)19(26-32-13-18-21-8-10-33-18)20(27)25-16-11-23-17(31-2)12-22-16/h3-6,8,10-12,24H,7,9,13H2,1-2H3,(H,22,25,27)
• InChIKey: MSSPQJBLELSJPR-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 153.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-(1,3-thiazol-2-ylmethoxyimino)acetamide?

The IUPAC name of 2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-(1,3-thiazol-2-ylmethoxyimino)acetamide (CID 76630990) is 2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-(1,3-thiazol-2-ylmethoxyimino)acetamide.

What is the SMILES notation for 2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-(1,3-thiazol-2-ylmethoxyimino)acetamide?

The canonical SMILES for 2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-(1,3-thiazol-2-ylmethoxyimino)acetamide is COCCNS(=O)(=O)c1ccc(C(=NOCc2nccs2)C(=O)Nc2cnc(OC)cn2)cc1.

What is the InChIKey of 2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-(1,3-thiazol-2-ylmethoxyimino)acetamide?

The InChIKey is MSSPQJBLELSJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O6S2/c1-30-9-7-24-34(28,29)15-5-3-14(4-6-15)19(26-32-13-18-21-8-10-33-18)20(27)25-16-11-23-17(31-2)12-22-16/h3-6,8,10-12,24H,7,9,13H2,1-2H3,(H,22,25,27).

What are the key properties of 2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-(1,3-thiazol-2-ylmethoxyimino)acetamide?

2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-(1,3-thiazol-2-ylmethoxyimino)acetamide has a molecular weight of 506.57 g/mol, XLogP of 1.43, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-(1,3-thiazol-2-ylmethoxyimino)acetamide is sourced from PubChem (CID 76630990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).