4-[[6-[(1-methylpyrazol-4-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid

C26H26N4O5S2 — CID 24772253

About 4-[[6-[(1-methylpyrazol-4-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid

4-[[6-[(1-methylpyrazol-4-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid (PubChem CID 24772253) has the molecular formula C26H26N4O5S2 and a molecular weight of 538.65 g/mol. Its IUPAC name is 4-[[6-[(1-methylpyrazol-4-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[6-[(1-methylpyrazol-4-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid
• PubChem CID: 24772253
• Molecular Formula: C26H26N4O5S2
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.13
• IUPAC Name: 4-[[6-[(1-methylpyrazol-4-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid
• SMILES: Cc1csc(S(=O)(=O)N(Cc2cnn(C)c2)c2cc3c(cc2OCc2ccc(C(=O)O)cc2)CCC3)n1
• InChI: InChI=1S/C26H26N4O5S2/c1-17-16-36-26(28-17)37(33,34)30(14-19-12-27-29(2)13-19)23-10-21-4-3-5-22(21)11-24(23)35-15-18-6-8-20(9-7-18)25(31)32/h6-13,16H,3-5,14-15H2,1-2H3,(H,31,32)
• InChIKey: FTJQEMKSGHMHIU-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 114.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(1-methylpyrazol-4-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?

The IUPAC name of 4-[[6-[(1-methylpyrazol-4-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid (CID 24772253) is 4-[[6-[(1-methylpyrazol-4-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid.

What is the SMILES notation for 4-[[6-[(1-methylpyrazol-4-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?

The canonical SMILES for 4-[[6-[(1-methylpyrazol-4-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid is Cc1csc(S(=O)(=O)N(Cc2cnn(C)c2)c2cc3c(cc2OCc2ccc(C(=O)O)cc2)CCC3)n1.

What is the InChIKey of 4-[[6-[(1-methylpyrazol-4-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?

The InChIKey is FTJQEMKSGHMHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5S2/c1-17-16-36-26(28-17)37(33,34)30(14-19-12-27-29(2)13-19)23-10-21-4-3-5-22(21)11-24(23)35-15-18-6-8-20(9-7-18)25(31)32/h6-13,16H,3-5,14-15H2,1-2H3,(H,31,32).

What are the key properties of 4-[[6-[(1-methylpyrazol-4-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?

4-[[6-[(1-methylpyrazol-4-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid has a molecular weight of 538.65 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[(1-methylpyrazol-4-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 24772253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).