N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide

C20H28IN5O4S — CID 111591482

About N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide

N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111591482) has the molecular formula C20H28IN5O4S and a molecular weight of 561.45 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111591482
• Molecular Formula: C20H28IN5O4S
• Molecular Weight: 561.45 g/mol
• Exact Mass: 561.09
• IUPAC Name: N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
• SMILES: C/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)NCc1coc(-c2ccc(C)cc2)n1.I
• InChI: InChI=1S/C20H27N5O4S.HI/c1-14-3-5-15(6-4-14)19-25-17(12-29-19)11-23-20(21-2)22-9-7-18(26)24-16-8-10-30(27,28)13-16;/h3-6,12,16H,7-11,13H2,1-2H3,(H,24,26)(H2,21,22,23);1H
• InChIKey: JBBWHMISOHEQGC-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 125.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.45
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111591482) is N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide.

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

The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)NCc1coc(-c2ccc(C)cc2)n1.I.

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

The InChIKey is JBBWHMISOHEQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S.HI/c1-14-3-5-15(6-4-14)19-25-17(12-29-19)11-23-20(21-2)22-9-7-18(26)24-16-8-10-30(27,28)13-16;/h3-6,12,16H,7-11,13H2,1-2H3,(H,24,26)(H2,21,22,23);1H.

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

N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 561.45 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111591482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).