N-(dimethylsulfamoyl)-2-[[[2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide

C26H31FN4O6S2 — CID 51352520

About N-(dimethylsulfamoyl)-2-[[[2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide

N-(dimethylsulfamoyl)-2-[[[2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide (PubChem CID 51352520) has the molecular formula C26H31FN4O6S2 and a molecular weight of 578.69 g/mol. Its IUPAC name is N-(dimethylsulfamoyl)-2-[[[2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(dimethylsulfamoyl)-2-[[[2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide
• PubChem CID: 51352520
• Molecular Formula: C26H31FN4O6S2
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.17
• IUPAC Name: N-(dimethylsulfamoyl)-2-[[[2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc(C(O)C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)NS(=O)(=O)N(C)C)c(C)s2)c(F)c1
• InChI: InChI=1S/C26H31FN4O6S2/c1-17-23(25(33)29-39(35,36)30(2)3)28-22(38-17)16-31(14-8-11-18-9-6-5-7-10-18)26(34)24(32)20-13-12-19(37-4)15-21(20)27/h5-7,9-10,12-13,15,24,32H,8,11,14,16H2,1-4H3,(H,29,33)
• InChIKey: UNCRNAFIHWTDKD-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 129.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(dimethylsulfamoyl)-2-[[[2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(dimethylsulfamoyl)-2-[[[2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide (CID 51352520) is N-(dimethylsulfamoyl)-2-[[[2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-(dimethylsulfamoyl)-2-[[[2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-(dimethylsulfamoyl)-2-[[[2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide is COc1ccc(C(O)C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)NS(=O)(=O)N(C)C)c(C)s2)c(F)c1.

What is the InChIKey of N-(dimethylsulfamoyl)-2-[[[2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide?

The InChIKey is UNCRNAFIHWTDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O6S2/c1-17-23(25(33)29-39(35,36)30(2)3)28-22(38-17)16-31(14-8-11-18-9-6-5-7-10-18)26(34)24(32)20-13-12-19(37-4)15-21(20)27/h5-7,9-10,12-13,15,24,32H,8,11,14,16H2,1-4H3,(H,29,33).

What are the key properties of N-(dimethylsulfamoyl)-2-[[[2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide?

N-(dimethylsulfamoyl)-2-[[[2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 578.69 g/mol, XLogP of 2.83, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(dimethylsulfamoyl)-2-[[[2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 51352520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).