N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C22H35IN4O3S — CID 111300980

About N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111300980) has the molecular formula C22H35IN4O3S and a molecular weight of 562.52 g/mol. Its IUPAC name is N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111300980
• Molecular Formula: C22H35IN4O3S
• Molecular Weight: 562.52 g/mol
• Exact Mass: 562.15
• IUPAC Name: N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCC(C)CSc1ccccc1OC)N1CCN(C(=O)C2CCCO2)CC1.I
• InChI: InChI=1S/C22H34N4O3S.HI/c1-17(16-30-20-9-5-4-7-18(20)28-3)15-24-22(23-2)26-12-10-25(11-13-26)21(27)19-8-6-14-29-19;/h4-5,7,9,17,19H,6,8,10-16H2,1-3H3,(H,23,24);1H
• InChIKey: ZOSGSHJDZPTGNV-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 66.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.52
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111300980) is N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC(C)CSc1ccccc1OC)N1CCN(C(=O)C2CCCO2)CC1.I.

What is the InChIKey of N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is ZOSGSHJDZPTGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3S.HI/c1-17(16-30-20-9-5-4-7-18(20)28-3)15-24-22(23-2)26-12-10-25(11-13-26)21(27)19-8-6-14-29-19;/h4-5,7,9,17,19H,6,8,10-16H2,1-3H3,(H,23,24);1H.

What are the key properties of N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 562.52 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111300980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).