2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-4-carboxylic acid

C26H27F3N4O5S2 — CID 67410800

About 2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67410800) has the molecular formula C26H27F3N4O5S2 and a molecular weight of 596.65 g/mol. Its IUPAC name is 2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 67410800
• Molecular Formula: C26H27F3N4O5S2
• Molecular Weight: 596.65 g/mol
• Exact Mass: 596.14
• IUPAC Name: 2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: CC(C)c1ccc(CNC(=O)C2CN(c3nc(C(=O)O)cs3)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C26H27F3N4O5S2/c1-16(2)18-5-3-17(4-6-18)13-30-23(34)22-14-32(25-31-21(15-39-25)24(35)36)11-12-33(22)40(37,38)20-9-7-19(8-10-20)26(27,28)29/h3-10,15-16,22H,11-14H2,1-2H3,(H,30,34)(H,35,36)
• InChIKey: GPBHAAHHBUBKKV-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 119.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.65
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-4-carboxylic acid (CID 67410800) is 2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-4-carboxylic acid is CC(C)c1ccc(CNC(=O)C2CN(c3nc(C(=O)O)cs3)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of 2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is GPBHAAHHBUBKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O5S2/c1-16(2)18-5-3-17(4-6-18)13-30-23(34)22-14-32(25-31-21(15-39-25)24(35)36)11-12-33(22)40(37,38)20-9-7-19(8-10-20)26(27,28)29/h3-10,15-16,22H,11-14H2,1-2H3,(H,30,34)(H,35,36).

What are the key properties of 2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-4-carboxylic acid?

2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 596.65 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67410800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).