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

C20H24IN5O2S — CID 111553666

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

N-[3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (PubChem CID 111553666) has the molecular formula C20H24IN5O2S and a molecular weight of 525.42 g/mol. Its IUPAC name is N-[3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
• PubChem CID: 111553666
• Molecular Formula: C20H24IN5O2S
• Molecular Weight: 525.42 g/mol
• Exact Mass: 525.07
• IUPAC Name: N-[3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
• SMILES: C/N=C(\NCCCNC(=O)c1cccs1)NCc1coc(-c2ccccc2)n1.I
• InChI: InChI=1S/C20H23N5O2S.HI/c1-21-20(23-11-6-10-22-18(26)17-9-5-12-28-17)24-13-16-14-27-19(25-16)15-7-3-2-4-8-15;/h2-5,7-9,12,14H,6,10-11,13H2,1H3,(H,22,26)(H2,21,23,24);1H
• InChIKey: GJBNDXVITLUPLQ-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 91.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.42
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]propyl]thiophene-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (CID 111553666) is N-[3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.

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

The canonical SMILES for N-[3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is C/N=C(\NCCCNC(=O)c1cccs1)NCc1coc(-c2ccccc2)n1.I.

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

The InChIKey is GJBNDXVITLUPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S.HI/c1-21-20(23-11-6-10-22-18(26)17-9-5-12-28-17)24-13-16-14-27-19(25-16)15-7-3-2-4-8-15;/h2-5,7-9,12,14H,6,10-11,13H2,1H3,(H,22,26)(H2,21,23,24);1H.

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

N-[3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide has a molecular weight of 525.42 g/mol, XLogP of 3.51, 8 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]propyl]thiophene-2-carboxamide;hydroiodide is sourced from PubChem (CID 111553666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).