1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide

C21H32IN5S2 — CID 109457937

About 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide

1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide (PubChem CID 109457937) has the molecular formula C21H32IN5S2 and a molecular weight of 545.56 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
• PubChem CID: 109457937
• Molecular Formula: C21H32IN5S2
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.11
• IUPAC Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCSc1nccs1)NC1CCN(Cc2ccccc2)C(C)C1.I
• InChI: InChI=1S/C21H31N5S2.HI/c1-17-15-19(9-12-26(17)16-18-7-4-3-5-8-18)25-20(22-2)23-10-6-13-27-21-24-11-14-28-21;/h3-5,7-8,11,14,17,19H,6,9-10,12-13,15-16H2,1-2H3,(H2,22,23,25);1H
• InChIKey: TTYIFZHFMWEALX-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'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-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide (CID 109457937) is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide is C/N=C(\NCCCSc1nccs1)NC1CCN(Cc2ccccc2)C(C)C1.I.

What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide?

The InChIKey is TTYIFZHFMWEALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5S2.HI/c1-17-15-19(9-12-26(17)16-18-7-4-3-5-8-18)25-20(22-2)23-10-6-13-27-21-24-11-14-28-21;/h3-5,7-8,11,14,17,19H,6,9-10,12-13,15-16H2,1-2H3,(H2,22,23,25);1H.

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

1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide has a molecular weight of 545.56 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109457937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).