2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide

C29H32N8O5 — CID 10281519

About 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide

2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide (PubChem CID 10281519) has the molecular formula C29H32N8O5 and a molecular weight of 572.63 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide
• PubChem CID: 10281519
• Molecular Formula: C29H32N8O5
• Molecular Weight: 572.63 g/mol
• Exact Mass: 572.25
• IUPAC Name: 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide
• SMILES: Cc1noc(CN2CCCC[C@H](/N=C(\NC(=O)c3ccc(C(=O)N(C)C)nc3)Nc3ccc4oc(C)cc4c3)C2=O)n1
• InChI: InChI=1S/C29H32N8O5/c1-17-13-20-14-21(9-11-24(20)41-17)32-29(34-26(38)19-8-10-22(30-15-19)27(39)36(3)4)33-23-7-5-6-12-37(28(23)40)16-25-31-18(2)35-42-25/h8-11,13-15,23H,5-7,12,16H2,1-4H3,(H2,32,33,34,38)/t23-/m0/s1
• InChIKey: JOBABDSRLUFBLU-QHCPKHFHSA-N
• XLogP: 3.31
• TPSA: 159.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.63
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide?

The IUPAC name of 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide (CID 10281519) is 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide.

What is the SMILES notation for 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide?

The canonical SMILES for 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide is Cc1noc(CN2CCCC[C@H](/N=C(\NC(=O)c3ccc(C(=O)N(C)C)nc3)Nc3ccc4oc(C)cc4c3)C2=O)n1.

What is the InChIKey of 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide?

The InChIKey is JOBABDSRLUFBLU-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H32N8O5/c1-17-13-20-14-21(9-11-24(20)41-17)32-29(34-26(38)19-8-10-22(30-15-19)27(39)36(3)4)33-23-7-5-6-12-37(28(23)40)16-25-31-18(2)35-42-25/h8-11,13-15,23H,5-7,12,16H2,1-4H3,(H2,32,33,34,38)/t23-/m0/s1.

What are the key properties of 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide?

2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide has a molecular weight of 572.63 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide is sourced from PubChem (CID 10281519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).