2-methyl-1-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

C18H25F3IN5S2 — CID 111616530

About 2-methyl-1-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

2-methyl-1-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111616530) has the molecular formula C18H25F3IN5S2 and a molecular weight of 559.47 g/mol. Its IUPAC name is 2-methyl-1-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111616530
• Molecular Formula: C18H25F3IN5S2
• Molecular Weight: 559.47 g/mol
• Exact Mass: 559.05
• IUPAC Name: 2-methyl-1-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1nc(C(F)(F)F)cs1)NCC1CCCN(Cc2cccs2)C1.I
• InChI: InChI=1S/C18H24F3N5S2.HI/c1-22-17(24-9-16-25-15(12-28-16)18(19,20)21)23-8-13-4-2-6-26(10-13)11-14-5-3-7-27-14;/h3,5,7,12-13H,2,4,6,8-11H2,1H3,(H2,22,23,24);1H
• InChIKey: AKPAGTPPYWNBIW-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.47
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
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 2-methyl-1-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111616530) is 2-methyl-1-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is C/N=C(\NCc1nc(C(F)(F)F)cs1)NCC1CCCN(Cc2cccs2)C1.I.

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

The InChIKey is AKPAGTPPYWNBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5S2.HI/c1-22-17(24-9-16-25-15(12-28-16)18(19,20)21)23-8-13-4-2-6-26(10-13)11-14-5-3-7-27-14;/h3,5,7,12-13H,2,4,6,8-11H2,1H3,(H2,22,23,24);1H.

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

2-methyl-1-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 559.47 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111616530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).