N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C22H33IN6O2S — CID 109435210

About N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109435210) has the molecular formula C22H33IN6O2S and a molecular weight of 572.52 g/mol. Its IUPAC name is N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109435210
• Molecular Formula: C22H33IN6O2S
• Molecular Weight: 572.52 g/mol
• Exact Mass: 572.14
• IUPAC Name: N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC(C)CSc1ccccc1OC)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C22H32N6O2S.HI/c1-5-23-22(24-12-17(2)16-31-20-9-7-6-8-19(20)30-4)27-10-11-28(21(29)15-27)18-13-25-26(3)14-18;/h6-9,13-14,17H,5,10-12,15-16H2,1-4H3,(H,23,24);1H
• InChIKey: KGXKBVKDWMXVQT-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 74.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.52
LogP ≤ 5	3.09
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-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109435210) is N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)CSc1ccccc1OC)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The InChIKey is KGXKBVKDWMXVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2S.HI/c1-5-23-22(24-12-17(2)16-31-20-9-7-6-8-19(20)30-4)27-10-11-28(21(29)15-27)18-13-25-26(3)14-18;/h6-9,13-14,17H,5,10-12,15-16H2,1-4H3,(H,23,24);1H.

What are the key properties of N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 572.52 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109435210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).