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

C20H27F3IN5S — CID 109457601

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

1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 109457601) has the molecular formula C20H27F3IN5S and a molecular weight of 553.44 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 109457601
• Molecular Formula: C20H27F3IN5S
• Molecular Weight: 553.44 g/mol
• Exact Mass: 553.10
• IUPAC Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1nc(C(F)(F)F)cs1)NC1CCN(Cc2ccccc2)C(C)C1.I
• InChI: InChI=1S/C20H26F3N5S.HI/c1-14-10-16(8-9-28(14)12-15-6-4-3-5-7-15)26-19(24-2)25-11-18-27-17(13-29-18)20(21,22)23;/h3-7,13-14,16H,8-12H2,1-2H3,(H2,24,25,26);1H
• InChIKey: AZKNMVCAXXWDMC-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.44
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 109457601) is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is C/N=C(\NCc1nc(C(F)(F)F)cs1)NC1CCN(Cc2ccccc2)C(C)C1.I.

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

The InChIKey is AZKNMVCAXXWDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5S.HI/c1-14-10-16(8-9-28(14)12-15-6-4-3-5-7-15)26-19(24-2)25-11-18-27-17(13-29-18)20(21,22)23;/h3-7,13-14,16H,8-12H2,1-2H3,(H2,24,25,26);1H.

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

1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 553.44 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109457601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).