N-[3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

C24H28IN5O3 — CID 111552179

About N-[3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

N-[3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (PubChem CID 111552179) has the molecular formula C24H28IN5O3 and a molecular weight of 561.42 g/mol. Its IUPAC name is N-[3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
• PubChem CID: 111552179
• Molecular Formula: C24H28IN5O3
• Molecular Weight: 561.42 g/mol
• Exact Mass: 561.12
• IUPAC Name: N-[3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
• SMILES: C/N=C(/NCc1cccc(NC(=O)C2CCCO2)c1)NCc1coc(-c2ccccc2)n1.I
• InChI: InChI=1S/C24H27N5O3.HI/c1-25-24(27-15-20-16-32-23(29-20)18-8-3-2-4-9-18)26-14-17-7-5-10-19(13-17)28-22(30)21-11-6-12-31-21;/h2-5,7-10,13,16,21H,6,11-12,14-15H2,1H3,(H,28,30)(H2,25,26,27);1H
• InChIKey: WCMWPGHJUZWOMG-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 100.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.42
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (CID 111552179) is N-[3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?

The canonical SMILES for N-[3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is C/N=C(/NCc1cccc(NC(=O)C2CCCO2)c1)NCc1coc(-c2ccccc2)n1.I.

What is the InChIKey of N-[3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?

The InChIKey is WCMWPGHJUZWOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3.HI/c1-25-24(27-15-20-16-32-23(29-20)18-8-3-2-4-9-18)26-14-17-7-5-10-19(13-17)28-22(30)21-11-6-12-31-21;/h2-5,7-10,13,16,21H,6,11-12,14-15H2,1H3,(H,28,30)(H2,25,26,27);1H.

What are the key properties of N-[3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?

N-[3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide has a molecular weight of 561.42 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is sourced from PubChem (CID 111552179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).