2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid

C25H24N4O5S2 — CID 157151816

About 2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 157151816) has the molecular formula C25H24N4O5S2 and a molecular weight of 524.62 g/mol. Its IUPAC name is 2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 157151816
• Molecular Formula: C25H24N4O5S2
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.12
• IUPAC Name: 2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cc(C(=O)N4CCCCC4)ccc23)cc1
• InChI: InChI=1S/C25H24N4O5S2/c26-36(33,34)19-7-4-16(5-8-19)12-18-14-29(25-27-21(15-35-25)24(31)32)22-13-17(6-9-20(18)22)23(30)28-10-2-1-3-11-28/h4-9,13-15H,1-3,10-12H2,(H,31,32)(H2,26,33,34)
• InChIKey: QITGTIPCFLAOCQ-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 135.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 157151816) is 2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cc(C(=O)N4CCCCC4)ccc23)cc1.

What is the InChIKey of 2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is QITGTIPCFLAOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S2/c26-36(33,34)19-7-4-16(5-8-19)12-18-14-29(25-27-21(15-35-25)24(31)32)22-13-17(6-9-20(18)22)23(30)28-10-2-1-3-11-28/h4-9,13-15H,1-3,10-12H2,(H,31,32)(H2,26,33,34).

What are the key properties of 2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?

2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 524.62 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 157151816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).