N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C21H33IN6OS — CID 111533080

About N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111533080) has the molecular formula C21H33IN6OS and a molecular weight of 544.51 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
• PubChem CID: 111533080
• Molecular Formula: C21H33IN6OS
• Molecular Weight: 544.51 g/mol
• Exact Mass: 544.15
• IUPAC Name: N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
• SMILES: CCc1cnc(CCN/C(=N\C)NCc2cccc(C(=O)NCCN(C)C)c2)s1.I
• InChI: InChI=1S/C21H32N6OS.HI/c1-5-18-15-25-19(29-18)9-10-24-21(22-2)26-14-16-7-6-8-17(13-16)20(28)23-11-12-27(3)4;/h6-8,13,15H,5,9-12,14H2,1-4H3,(H,23,28)(H2,22,24,26);1H
• InChIKey: JKNRPZXRQUBEBH-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 81.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.51
LogP ≤ 5	2.52
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-[2-(dimethylamino)ethyl]-3-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111533080) is N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is CCc1cnc(CCN/C(=N\C)NCc2cccc(C(=O)NCCN(C)C)c2)s1.I.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

The InChIKey is JKNRPZXRQUBEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6OS.HI/c1-5-18-15-25-19(29-18)9-10-24-21(22-2)26-14-16-7-6-8-17(13-16)20(28)23-11-12-27(3)4;/h6-8,13,15H,5,9-12,14H2,1-4H3,(H,23,28)(H2,22,24,26);1H.

What are the key properties of N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 544.51 g/mol, XLogP of 2.52, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111533080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).