1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine

C25H28F3N7O3S — CID 20690521

About 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine

1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine (PubChem CID 20690521) has the molecular formula C25H28F3N7O3S and a molecular weight of 563.61 g/mol. Its IUPAC name is 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine.

Molecular Properties

• Compound Name: 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine
• PubChem CID: 20690521
• Molecular Formula: C25H28F3N7O3S
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.19
• IUPAC Name: 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine
• SMILES: Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)Nc3nnc(C(F)(F)F)s3)ccc2o1
• InChI: InChI=1S/C25H28F3N7O3S/c1-15-12-16-13-17(7-8-19(16)38-15)29-23(31-24-33-32-22(39-24)25(26,27)28)30-18-6-2-3-11-35(21(18)37)14-20(36)34-9-4-5-10-34/h7-8,12-13,18H,2-6,9-11,14H2,1H3,(H2,29,30,31,33)
• InChIKey: OXCPUFNUCMYHAH-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 115.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine?

The IUPAC name of 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine (CID 20690521) is 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine.

What is the SMILES notation for 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine?

The canonical SMILES for 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine is Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)Nc3nnc(C(F)(F)F)s3)ccc2o1.

What is the InChIKey of 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine?

The InChIKey is OXCPUFNUCMYHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O3S/c1-15-12-16-13-17(7-8-19(16)38-15)29-23(31-24-33-32-22(39-24)25(26,27)28)30-18-6-2-3-11-35(21(18)37)14-20(36)34-9-4-5-10-34/h7-8,12-13,18H,2-6,9-11,14H2,1H3,(H2,29,30,31,33).

What are the key properties of 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine?

1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine has a molecular weight of 563.61 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine is sourced from PubChem (CID 20690521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).