N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide

C17H26IN7O3S2 — CID 109434308

About N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide

N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109434308) has the molecular formula C17H26IN7O3S2 and a molecular weight of 567.48 g/mol. Its IUPAC name is N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109434308
• Molecular Formula: C17H26IN7O3S2
• Molecular Weight: 567.48 g/mol
• Exact Mass: 567.06
• IUPAC Name: N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCCNS(=O)(=O)c1ccc(C)s1)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C17H25N7O3S2.HI/c1-13-4-5-16(28-13)29(26,27)21-7-6-19-17(18-2)23-8-9-24(15(25)12-23)14-10-20-22(3)11-14;/h4-5,10-11,21H,6-9,12H2,1-3H3,(H,18,19);1H
• InChIKey: GGOFKYOUCBSSPJ-UHFFFAOYSA-N
• XLogP: 0.61
• TPSA: 111.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.48
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-N-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109434308) is N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCNS(=O)(=O)c1ccc(C)s1)N1CCN(c2cnn(C)c2)C(=O)C1.I.

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

The InChIKey is GGOFKYOUCBSSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O3S2.HI/c1-13-4-5-16(28-13)29(26,27)21-7-6-19-17(18-2)23-8-9-24(15(25)12-23)14-10-20-22(3)11-14;/h4-5,10-11,21H,6-9,12H2,1-3H3,(H,18,19);1H.

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

N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 567.48 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109434308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).