N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C20H34IN5O2S — CID 111300766

About N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111300766) has the molecular formula C20H34IN5O2S and a molecular weight of 535.50 g/mol. Its IUPAC name is N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111300766
• Molecular Formula: C20H34IN5O2S
• Molecular Weight: 535.50 g/mol
• Exact Mass: 535.15
• IUPAC Name: N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1csc(C(C)(C)C)n1)N1CCN(C(=O)C2CCCO2)CC1.I
• InChI: InChI=1S/C20H33N5O2S.HI/c1-5-21-19(22-13-15-14-28-18(23-15)20(2,3)4)25-10-8-24(9-11-25)17(26)16-7-6-12-27-16;/h14,16H,5-13H2,1-4H3,(H,21,22);1H
• InChIKey: VLFDAFAPIWOJQC-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 70.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.50
LogP ≤ 5	2.85
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'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111300766) is N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1csc(C(C)(C)C)n1)N1CCN(C(=O)C2CCCO2)CC1.I.

What is the InChIKey of N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is VLFDAFAPIWOJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2S.HI/c1-5-21-19(22-13-15-14-28-18(23-15)20(2,3)4)25-10-8-24(9-11-25)17(26)16-7-6-12-27-16;/h14,16H,5-13H2,1-4H3,(H,21,22);1H.

What are the key properties of N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 535.50 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111300766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).