4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid

C27H29F3N4O6S2 — CID 67411113

About 4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 67411113) has the molecular formula C27H29F3N4O6S2 and a molecular weight of 626.68 g/mol. Its IUPAC name is 4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 67411113
• Molecular Formula: C27H29F3N4O6S2
• Molecular Weight: 626.68 g/mol
• Exact Mass: 626.15
• IUPAC Name: 4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
• SMILES: CCCc1ccc(CNC(=O)C2CN(c3nc(C)c(C(=O)O)s3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
• InChI: InChI=1S/C27H29F3N4O6S2/c1-3-4-18-5-7-19(8-6-18)15-31-24(35)22-16-33(26-32-17(2)23(41-26)25(36)37)13-14-34(22)42(38,39)21-11-9-20(10-12-21)40-27(28,29)30/h5-12,22H,3-4,13-16H2,1-2H3,(H,31,35)(H,36,37)
• InChIKey: OCGGAXKQJMWHHW-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 129.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.68
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 67411113) is 4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid is CCCc1ccc(CNC(=O)C2CN(c3nc(C)c(C(=O)O)s3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.

What is the InChIKey of 4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid?

The InChIKey is OCGGAXKQJMWHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O6S2/c1-3-4-18-5-7-19(8-6-18)15-31-24(35)22-16-33(26-32-17(2)23(41-26)25(36)37)13-14-34(22)42(38,39)21-11-9-20(10-12-21)40-27(28,29)30/h5-12,22H,3-4,13-16H2,1-2H3,(H,31,35)(H,36,37).

What are the key properties of 4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid?

4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 626.68 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 67411113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).