N'-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

C22H27IN6O2S — CID 111051251

About N'-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111051251) has the molecular formula C22H27IN6O2S and a molecular weight of 566.47 g/mol. Its IUPAC name is N'-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111051251
• Molecular Formula: C22H27IN6O2S
• Molecular Weight: 566.47 g/mol
• Exact Mass: 566.10
• IUPAC Name: N'-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCOc1ccccc1Oc1ccc(C/N=C(\N)N2CCN(c3nccs3)CC2)cn1.I
• InChI: InChI=1S/C22H26N6O2S.HI/c1-2-29-18-5-3-4-6-19(18)30-20-8-7-17(15-25-20)16-26-21(23)27-10-12-28(13-11-27)22-24-9-14-31-22;/h3-9,14-15H,2,10-13,16H2,1H3,(H2,23,26);1H
• InChIKey: QYEMBBXTRJHJQL-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 89.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.47
LogP ≤ 5	3.98
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'-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111051251) is N'-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is CCOc1ccccc1Oc1ccc(C/N=C(\N)N2CCN(c3nccs3)CC2)cn1.I.

What is the InChIKey of N'-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is QYEMBBXTRJHJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S.HI/c1-2-29-18-5-3-4-6-19(18)30-20-8-7-17(15-25-20)16-26-21(23)27-10-12-28(13-11-27)22-24-9-14-31-22;/h3-9,14-15H,2,10-13,16H2,1H3,(H2,23,26);1H.

What are the key properties of N'-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

N'-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 566.47 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111051251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).