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

C27H32N6O4S — CID 20690957

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

2-methyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-4-carboxamide (PubChem CID 20690957) has the molecular formula C27H32N6O4S and a molecular weight of 536.66 g/mol. Its IUPAC name is 2-methyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 20690957
• Molecular Formula: C27H32N6O4S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.22
• IUPAC Name: 2-methyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3csc(C)n3)ccc2o1
• InChI: InChI=1S/C27H32N6O4S/c1-17-13-19-14-20(8-9-23(19)37-17)29-27(31-25(35)22-16-38-18(2)28-22)30-21-7-3-4-12-33(26(21)36)15-24(34)32-10-5-6-11-32/h8-9,13-14,16,21H,3-7,10-12,15H2,1-2H3,(H2,29,30,31,35)
• InChIKey: QBTZJKIGSLISKY-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 120.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	3.71
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 2-methyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-methyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-4-carboxamide (CID 20690957) is 2-methyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-methyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-4-carboxamide is Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3csc(C)n3)ccc2o1.

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

The InChIKey is QBTZJKIGSLISKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4S/c1-17-13-19-14-20(8-9-23(19)37-17)29-27(31-25(35)22-16-38-18(2)28-22)30-21-7-3-4-12-33(26(21)36)15-24(34)32-10-5-6-11-32/h8-9,13-14,16,21H,3-7,10-12,15H2,1-2H3,(H2,29,30,31,35).

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

2-methyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-4-carboxamide has a molecular weight of 536.66 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 20690957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).