2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide

C26H31N7O4S — CID 20690591

About 2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide

2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide (PubChem CID 20690591) has the molecular formula C26H31N7O4S and a molecular weight of 537.65 g/mol. Its IUPAC name is 2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide
• PubChem CID: 20690591
• Molecular Formula: C26H31N7O4S
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.22
• IUPAC Name: 2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide
• SMILES: Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)Nc3nc(C(N)=O)cs3)ccc2o1
• InChI: InChI=1S/C26H31N7O4S/c1-16-12-17-13-18(7-8-21(17)37-16)28-25(31-26-30-20(15-38-26)23(27)35)29-19-6-2-3-11-33(24(19)36)14-22(34)32-9-4-5-10-32/h7-8,12-13,15,19H,2-6,9-11,14H2,1H3,(H2,27,35)(H2,28,29,30,31)
• InChIKey: KWGIYERVKIGCOT-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 146.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
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 2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide (CID 20690591) is 2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide is Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)Nc3nc(C(N)=O)cs3)ccc2o1.

What is the InChIKey of 2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide?

The InChIKey is KWGIYERVKIGCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4S/c1-16-12-17-13-18(7-8-21(17)37-16)28-25(31-26-30-20(15-38-26)23(27)35)29-19-6-2-3-11-33(24(19)36)14-22(34)32-9-4-5-10-32/h7-8,12-13,15,19H,2-6,9-11,14H2,1H3,(H2,27,35)(H2,28,29,30,31).

What are the key properties of 2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide?

2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide has a molecular weight of 537.65 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 20690591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).