3-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine

C21H27FN4O2S — CID 109456178

About 3-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine

3-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine (PubChem CID 109456178) has the molecular formula C21H27FN4O2S and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine.

Molecular Properties

• Compound Name: 3-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
• PubChem CID: 109456178
• Molecular Formula: C21H27FN4O2S
• Molecular Weight: 418.54 g/mol
• Exact Mass: 418.18
• IUPAC Name: 3-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
• SMILES: CCN/C(=N\Cc1oc2ccc(F)cc2c1C)N(C)Cc1csc(C(C)OC)n1
• InChI: InChI=1S/C21H27FN4O2S/c1-6-23-21(26(4)11-16-12-29-20(25-16)14(3)27-5)24-10-19-13(2)17-9-15(22)7-8-18(17)28-19/h7-9,12,14H,6,10-11H2,1-5H3,(H,23,24)
• InChIKey: GDRGSCZBEDFAHQ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 62.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.54
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine?

The IUPAC name of 3-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine (CID 109456178) is 3-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine.

What is the SMILES notation for 3-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine?

The canonical SMILES for 3-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine is CCN/C(=N\Cc1oc2ccc(F)cc2c1C)N(C)Cc1csc(C(C)OC)n1.

What is the InChIKey of 3-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine?

The InChIKey is GDRGSCZBEDFAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2S/c1-6-23-21(26(4)11-16-12-29-20(25-16)14(3)27-5)24-10-19-13(2)17-9-15(22)7-8-18(17)28-19/h7-9,12,14H,6,10-11H2,1-5H3,(H,23,24).

What are the key properties of 3-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine?

3-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine has a molecular weight of 418.54 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine is sourced from PubChem (CID 109456178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).