N'-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

C17H22Cl2IN5O2S — CID 111082774

About N'-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111082774) has the molecular formula C17H22Cl2IN5O2S and a molecular weight of 558.27 g/mol. Its IUPAC name is N'-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111082774
• Molecular Formula: C17H22Cl2IN5O2S
• Molecular Weight: 558.27 g/mol
• Exact Mass: 556.99
• IUPAC Name: N'-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: I.N/C(=N\CC(O)COc1cccc(Cl)c1Cl)N1CCN(c2nccs2)CC1
• InChI: InChI=1S/C17H21Cl2N5O2S.HI/c18-13-2-1-3-14(15(13)19)26-11-12(25)10-22-16(20)23-5-7-24(8-6-23)17-21-4-9-27-17;/h1-4,9,12,25H,5-8,10-11H2,(H2,20,22);1H
• InChIKey: GWIBILXIKXKJJR-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 87.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.27
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
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'-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111082774) is N'-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CC(O)COc1cccc(Cl)c1Cl)N1CCN(c2nccs2)CC1.

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

The InChIKey is GWIBILXIKXKJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N5O2S.HI/c18-13-2-1-3-14(15(13)19)26-11-12(25)10-22-16(20)23-5-7-24(8-6-23)17-21-4-9-27-17;/h1-4,9,12,25H,5-8,10-11H2,(H2,20,22);1H.

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

N'-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 558.27 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111082774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).