2-[[4-[[[2-[(4-fluoro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid

C19H17FN6O5S — CID 167775775

About 2-[[4-[[[2-[(4-fluoro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid

2-[[4-[[[2-[(4-fluoro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 167775775) has the molecular formula C19H17FN6O5S and a molecular weight of 460.45 g/mol. Its IUPAC name is 2-[[4-[[[2-[(4-fluoro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[[2-[(4-fluoro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 167775775
• Molecular Formula: C19H17FN6O5S
• Molecular Weight: 460.45 g/mol
• Exact Mass: 460.10
• IUPAC Name: 2-[[4-[[[2-[(4-fluoro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
• SMILES: O=C(CNC(=O)c1ccc(F)c2c1OCC2)NCc1cn(Cc2nc(C(=O)O)cs2)nn1
• InChI: InChI=1S/C19H17FN6O5S/c20-13-2-1-12(17-11(13)3-4-31-17)18(28)22-6-15(27)21-5-10-7-26(25-24-10)8-16-23-14(9-32-16)19(29)30/h1-2,7,9H,3-6,8H2,(H,21,27)(H,22,28)(H,29,30)
• InChIKey: CJQPETIOEQMYNM-UHFFFAOYSA-N
• XLogP: 0.60
• TPSA: 148.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.45
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[2-[(4-fluoro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[[4-[[[2-[(4-fluoro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid (CID 167775775) is 2-[[4-[[[2-[(4-fluoro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[[4-[[[2-[(4-fluoro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[[4-[[[2-[(4-fluoro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid is O=C(CNC(=O)c1ccc(F)c2c1OCC2)NCc1cn(Cc2nc(C(=O)O)cs2)nn1.

What is the InChIKey of 2-[[4-[[[2-[(4-fluoro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is CJQPETIOEQMYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O5S/c20-13-2-1-12(17-11(13)3-4-31-17)18(28)22-6-15(27)21-5-10-7-26(25-24-10)8-16-23-14(9-32-16)19(29)30/h1-2,7,9H,3-6,8H2,(H,21,27)(H,22,28)(H,29,30).

What are the key properties of 2-[[4-[[[2-[(4-fluoro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?

2-[[4-[[[2-[(4-fluoro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 460.45 g/mol, XLogP of 0.60, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[[2-[(4-fluoro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]acetyl]amino]methyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 167775775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).