N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

C21H30IN7OS — CID 111092153

About N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111092153) has the molecular formula C21H30IN7OS and a molecular weight of 555.49 g/mol. Its IUPAC name is N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111092153
• Molecular Formula: C21H30IN7OS
• Molecular Weight: 555.49 g/mol
• Exact Mass: 555.13
• IUPAC Name: N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: I.N/C(=N\CCC(=O)N1CCN(c2ccccc2)CC1)N1CCN(c2nccs2)CC1
• InChI: InChI=1S/C21H29N7OS.HI/c22-20(27-13-15-28(16-14-27)21-24-8-17-30-21)23-7-6-19(29)26-11-9-25(10-12-26)18-4-2-1-3-5-18;/h1-5,8,17H,6-7,9-16H2,(H2,22,23);1H
• InChIKey: CKEBRBPUSJKRJT-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 81.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.49
LogP ≤ 5	1.94
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'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111092153) is N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CCC(=O)N1CCN(c2ccccc2)CC1)N1CCN(c2nccs2)CC1.

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

The InChIKey is CKEBRBPUSJKRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7OS.HI/c22-20(27-13-15-28(16-14-27)21-24-8-17-30-21)23-7-6-19(29)26-11-9-25(10-12-26)18-4-2-1-3-5-18;/h1-5,8,17H,6-7,9-16H2,(H2,22,23);1H.

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

N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 555.49 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111092153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).