N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

C18H21FIN7S — CID 111080084

About N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111080084) has the molecular formula C18H21FIN7S and a molecular weight of 513.38 g/mol. Its IUPAC name is N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111080084
• Molecular Formula: C18H21FIN7S
• Molecular Weight: 513.38 g/mol
• Exact Mass: 513.06
• IUPAC Name: N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: I.N/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)N1CCN(c2nccs2)CC1
• InChI: InChI=1S/C18H20FN7S.HI/c19-15-11-14(1-2-16(15)26-5-3-21-13-26)12-23-17(20)24-6-8-25(9-7-24)18-22-4-10-27-18;/h1-5,10-11,13H,6-9,12H2,(H2,20,23);1H
• InChIKey: YDCSCNKFJWFUKS-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 75.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.38
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111080084) is N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)N1CCN(c2nccs2)CC1.

What is the InChIKey of N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is YDCSCNKFJWFUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN7S.HI/c19-15-11-14(1-2-16(15)26-5-3-21-13-26)12-23-17(20)24-6-8-25(9-7-24)18-22-4-10-27-18;/h1-5,10-11,13H,6-9,12H2,(H2,20,23);1H.

What are the key properties of N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 513.38 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111080084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).