2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

C17H23F3IN5OS — CID 111689331

About 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111689331) has the molecular formula C17H23F3IN5OS and a molecular weight of 529.37 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111689331
• Molecular Formula: C17H23F3IN5OS
• Molecular Weight: 529.37 g/mol
• Exact Mass: 529.06
• IUPAC Name: 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCCn1ccccc1=O)NCCc1nc(C(F)(F)F)cs1.I
• InChI: InChI=1S/C17H22F3N5OS.HI/c1-21-16(22-8-3-5-11-25-10-4-2-6-15(25)26)23-9-7-14-24-13(12-27-14)17(18,19)20;/h2,4,6,10,12H,3,5,7-9,11H2,1H3,(H2,21,22,23);1H
• InChIKey: ZTGVNSCVIBOSCM-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 71.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.37
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
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 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111689331) is 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is C/N=C(/NCCCCn1ccccc1=O)NCCc1nc(C(F)(F)F)cs1.I.

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

The InChIKey is ZTGVNSCVIBOSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5OS.HI/c1-21-16(22-8-3-5-11-25-10-4-2-6-15(25)26)23-9-7-14-24-13(12-27-14)17(18,19)20;/h2,4,6,10,12H,3,5,7-9,11H2,1H3,(H2,21,22,23);1H.

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

2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 529.37 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111689331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).