N-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide

C23H28IN5OS — CID 111356877

About N-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide

N-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide (PubChem CID 111356877) has the molecular formula C23H28IN5OS and a molecular weight of 549.48 g/mol. Its IUPAC name is N-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
• PubChem CID: 111356877
• Molecular Formula: C23H28IN5OS
• Molecular Weight: 549.48 g/mol
• Exact Mass: 549.11
• IUPAC Name: N-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
• SMILES: C/N=C(\NCCNC(=O)c1scnc1C)NCC(c1ccccc1)c1ccccc1.I
• InChI: InChI=1S/C23H27N5OS.HI/c1-17-21(30-16-28-17)22(29)25-13-14-26-23(24-2)27-15-20(18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3-12,16,20H,13-15H2,1-2H3,(H,25,29)(H2,24,26,27);1H
• InChIKey: CNGJRNQAJXZZER-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 78.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.48
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?

The IUPAC name of N-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide (CID 111356877) is N-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide.

What is the SMILES notation for N-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?

The canonical SMILES for N-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide is C/N=C(\NCCNC(=O)c1scnc1C)NCC(c1ccccc1)c1ccccc1.I.

What is the InChIKey of N-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?

The InChIKey is CNGJRNQAJXZZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS.HI/c1-17-21(30-16-28-17)22(29)25-13-14-26-23(24-2)27-15-20(18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3-12,16,20H,13-15H2,1-2H3,(H,25,29)(H2,24,26,27);1H.

What are the key properties of N-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?

N-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide has a molecular weight of 549.48 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide is sourced from PubChem (CID 111356877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).