2-[[[2-[4-(2,2-difluoroethoxy)-2-fluorophenoxy]acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide

C25H27F3N4O6S2 — CID 56943623

About 2-[[[2-[4-(2,2-difluoroethoxy)-2-fluorophenoxy]acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide

2-[[[2-[4-(2,2-difluoroethoxy)-2-fluorophenoxy]acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide (PubChem CID 56943623) has the molecular formula C25H27F3N4O6S2 and a molecular weight of 600.64 g/mol. Its IUPAC name is 2-[[[2-[4-(2,2-difluoroethoxy)-2-fluorophenoxy]acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[[2-[4-(2,2-difluoroethoxy)-2-fluorophenoxy]acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide
• PubChem CID: 56943623
• Molecular Formula: C25H27F3N4O6S2
• Molecular Weight: 600.64 g/mol
• Exact Mass: 600.13
• IUPAC Name: 2-[[[2-[4-(2,2-difluoroethoxy)-2-fluorophenoxy]acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide
• SMILES: Cc1sc(CN(CCCc2ccccc2)C(=O)COc2ccc(OCC(F)F)cc2F)nc1C(=O)NS(N)(=O)=O
• InChI: InChI=1S/C25H27F3N4O6S2/c1-16-24(25(34)31-40(29,35)36)30-22(39-16)13-32(11-5-8-17-6-3-2-4-7-17)23(33)15-38-20-10-9-18(12-19(20)26)37-14-21(27)28/h2-4,6-7,9-10,12,21H,5,8,11,13-15H2,1H3,(H,31,34)(H2,29,35,36)
• InChIKey: MJRQSKLKGVCRHW-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 140.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.64
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[4-(2,2-difluoroethoxy)-2-fluorophenoxy]acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[[2-[4-(2,2-difluoroethoxy)-2-fluorophenoxy]acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide (CID 56943623) is 2-[[[2-[4-(2,2-difluoroethoxy)-2-fluorophenoxy]acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[[2-[4-(2,2-difluoroethoxy)-2-fluorophenoxy]acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[[2-[4-(2,2-difluoroethoxy)-2-fluorophenoxy]acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide is Cc1sc(CN(CCCc2ccccc2)C(=O)COc2ccc(OCC(F)F)cc2F)nc1C(=O)NS(N)(=O)=O.

What is the InChIKey of 2-[[[2-[4-(2,2-difluoroethoxy)-2-fluorophenoxy]acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide?

The InChIKey is MJRQSKLKGVCRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O6S2/c1-16-24(25(34)31-40(29,35)36)30-22(39-16)13-32(11-5-8-17-6-3-2-4-7-17)23(33)15-38-20-10-9-18(12-19(20)26)37-14-21(27)28/h2-4,6-7,9-10,12,21H,5,8,11,13-15H2,1H3,(H,31,34)(H2,29,35,36).

What are the key properties of 2-[[[2-[4-(2,2-difluoroethoxy)-2-fluorophenoxy]acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide?

2-[[[2-[4-(2,2-difluoroethoxy)-2-fluorophenoxy]acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide has a molecular weight of 600.64 g/mol, XLogP of 3.21, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-[4-(2,2-difluoroethoxy)-2-fluorophenoxy]acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 56943623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).