N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide

C21H32IN7OS — CID 109432818

About N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 109432818) has the molecular formula C21H32IN7OS and a molecular weight of 557.51 g/mol. Its IUPAC name is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109432818
• Molecular Formula: C21H32IN7OS
• Molecular Weight: 557.51 g/mol
• Exact Mass: 557.14
• IUPAC Name: N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCC1CCN(Cc2cccs2)CC1)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C21H31N7OS.HI/c1-22-21(27-9-10-28(20(29)16-27)18-13-24-25(2)14-18)23-12-17-5-7-26(8-6-17)15-19-4-3-11-30-19;/h3-4,11,13-14,17H,5-10,12,15-16H2,1-2H3,(H,22,23);1H
• InChIKey: PESWPZQQVDVJKU-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 69.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.51
LogP ≤ 5	2.24
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'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 109432818) is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC1CCN(Cc2cccs2)CC1)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is PESWPZQQVDVJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7OS.HI/c1-22-21(27-9-10-28(20(29)16-27)18-13-24-25(2)14-18)23-12-17-5-7-26(8-6-17)15-19-4-3-11-30-19;/h3-4,11,13-14,17H,5-10,12,15-16H2,1-2H3,(H,22,23);1H.

What are the key properties of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide?

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 557.51 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109432818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).