1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide

C20H38IN5OS — CID 109456775

About 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 109456775) has the molecular formula C20H38IN5OS and a molecular weight of 523.53 g/mol. Its IUPAC name is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
• PubChem CID: 109456775
• Molecular Formula: C20H38IN5OS
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.18
• IUPAC Name: 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCCN1CCCCC1C)N(C)Cc1csc(C(C)OC)n1.I
• InChI: InChI=1S/C20H37N5OS.HI/c1-16-10-6-8-12-25(16)13-9-7-11-22-20(21-3)24(4)14-18-15-27-19(23-18)17(2)26-5;/h15-17H,6-14H2,1-5H3,(H,21,22);1H
• InChIKey: IUKXTKFCIKGIRM-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 52.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.53
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
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 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (CID 109456775) is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is C/N=C(/NCCCCN1CCCCC1C)N(C)Cc1csc(C(C)OC)n1.I.

What is the InChIKey of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?

The InChIKey is IUKXTKFCIKGIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5OS.HI/c1-16-10-6-8-12-25(16)13-9-7-11-22-20(21-3)24(4)14-18-15-27-19(23-18)17(2)26-5;/h15-17H,6-14H2,1-5H3,(H,21,22);1H.

What are the key properties of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 523.53 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 109456775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).