N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C22H24IN7O2S — CID 109435512

About N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109435512) has the molecular formula C22H24IN7O2S and a molecular weight of 577.45 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109435512
• Molecular Formula: C22H24IN7O2S
• Molecular Weight: 577.45 g/mol
• Exact Mass: 577.08
• IUPAC Name: N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCc1ccc(-c2nc3ccccc3s2)o1)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C22H23N7O2S.HI/c1-23-22(28-9-10-29(20(30)14-28)15-11-25-27(2)13-15)24-12-16-7-8-18(31-16)21-26-17-5-3-4-6-19(17)32-21;/h3-8,11,13H,9-10,12,14H2,1-2H3,(H,23,24);1H
• InChIKey: ABPIKDKEIISXDU-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 91.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.45
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109435512) is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccc(-c2nc3ccccc3s2)o1)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The InChIKey is ABPIKDKEIISXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2S.HI/c1-23-22(28-9-10-29(20(30)14-28)15-11-25-27(2)13-15)24-12-16-7-8-18(31-16)21-26-17-5-3-4-6-19(17)32-21;/h3-8,11,13H,9-10,12,14H2,1-2H3,(H,23,24);1H.

What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 577.45 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109435512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).