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

C17H29F3IN5S — CID 111689639

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

2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111689639) has the molecular formula C17H29F3IN5S and a molecular weight of 519.42 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111689639
• Molecular Formula: C17H29F3IN5S
• Molecular Weight: 519.42 g/mol
• Exact Mass: 519.11
• IUPAC Name: 2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1nc(C(F)(F)F)cs1)NCC(C)N1CCCCC1C.I
• InChI: InChI=1S/C17H28F3N5S.HI/c1-12-6-4-5-9-25(12)13(2)10-23-16(21-3)22-8-7-15-24-14(11-26-15)17(18,19)20;/h11-13H,4-10H2,1-3H3,(H2,21,22,23);1H
• InChIKey: HSFFHZIMLDIBJT-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.42
LogP ≤ 5	3.75
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 2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111689639) is 2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is C/N=C(\NCCc1nc(C(F)(F)F)cs1)NCC(C)N1CCCCC1C.I.

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

The InChIKey is HSFFHZIMLDIBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3N5S.HI/c1-12-6-4-5-9-25(12)13(2)10-23-16(21-3)22-8-7-15-24-14(11-26-15)17(18,19)20;/h11-13H,4-10H2,1-3H3,(H2,21,22,23);1H.

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

2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 519.42 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111689639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).