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

C18H22IN7O2S — CID 109432700

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

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 109432700) has the molecular formula C18H22IN7O2S and a molecular weight of 527.39 g/mol. Its IUPAC name is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109432700
• Molecular Formula: C18H22IN7O2S
• Molecular Weight: 527.39 g/mol
• Exact Mass: 527.06
• IUPAC Name: N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1coc(-c2cccs2)n1)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C18H21N7O2S.HI/c1-19-18(20-8-13-12-27-17(22-13)15-4-3-7-28-15)24-5-6-25(16(26)11-24)14-9-21-23(2)10-14;/h3-4,7,9-10,12H,5-6,8,11H2,1-2H3,(H,19,20);1H
• InChIKey: PXZMGOASYGGIPJ-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 91.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.39
LogP ≤ 5	2.18
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'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 109432700) is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1coc(-c2cccs2)n1)N1CCN(c2cnn(C)c2)C(=O)C1.I.

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

The InChIKey is PXZMGOASYGGIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2S.HI/c1-19-18(20-8-13-12-27-17(22-13)15-4-3-7-28-15)24-5-6-25(16(26)11-24)14-9-21-23(2)10-14;/h3-4,7,9-10,12H,5-6,8,11H2,1-2H3,(H,19,20);1H.

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

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 527.39 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109432700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).