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

C19H26FIN6OS — CID 111068354

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

N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111068354) has the molecular formula C19H26FIN6OS and a molecular weight of 532.43 g/mol. Its IUPAC name is N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111068354
• Molecular Formula: C19H26FIN6OS
• Molecular Weight: 532.43 g/mol
• Exact Mass: 532.09
• IUPAC Name: N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: I.N/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)N1CCN(c2nccs2)CC1
• InChI: InChI=1S/C19H25FN6OS.HI/c20-16-13-15(1-2-17(16)24-8-10-27-11-9-24)14-23-18(21)25-4-6-26(7-5-25)19-22-3-12-28-19;/h1-3,12-13H,4-11,14H2,(H2,21,23);1H
• InChIKey: MVFKULQRPJOFPS-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 70.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.43
LogP ≤ 5	2.37
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-morpholin-4-ylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111068354) is N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)N1CCN(c2nccs2)CC1.

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

The InChIKey is MVFKULQRPJOFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN6OS.HI/c20-16-13-15(1-2-17(16)24-8-10-27-11-9-24)14-23-18(21)25-4-6-26(7-5-25)19-22-3-12-28-19;/h1-3,12-13H,4-11,14H2,(H2,21,23);1H.

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

N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 532.43 g/mol, XLogP of 2.37, 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-morpholin-4-ylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111068354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).