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

C20H30IN5O2S — CID 110018499

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

N'-[3-(2-phenylmethoxyethoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 110018499) has the molecular formula C20H30IN5O2S and a molecular weight of 531.46 g/mol. Its IUPAC name is N'-[3-(2-phenylmethoxyethoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[3-(2-phenylmethoxyethoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 110018499
• Molecular Formula: C20H30IN5O2S
• Molecular Weight: 531.46 g/mol
• Exact Mass: 531.12
• IUPAC Name: N'-[3-(2-phenylmethoxyethoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: I.N/C(=N\CCCOCCOCc1ccccc1)N1CCN(c2nccs2)CC1
• InChI: InChI=1S/C20H29N5O2S.HI/c21-19(24-9-11-25(12-10-24)20-23-8-16-28-20)22-7-4-13-26-14-15-27-17-18-5-2-1-3-6-18;/h1-3,5-6,8,16H,4,7,9-15,17H2,(H2,21,22);1H
• InChIKey: OUTCTNQNOGGVJD-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 76.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.46
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-phenylmethoxyethoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[3-(2-phenylmethoxyethoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 110018499) is N'-[3-(2-phenylmethoxyethoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-[3-(2-phenylmethoxyethoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CCCOCCOCc1ccccc1)N1CCN(c2nccs2)CC1.

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

The InChIKey is OUTCTNQNOGGVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S.HI/c21-19(24-9-11-25(12-10-24)20-23-8-16-28-20)22-7-4-13-26-14-15-27-17-18-5-2-1-3-6-18;/h1-3,5-6,8,16H,4,7,9-15,17H2,(H2,21,22);1H.

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

N'-[3-(2-phenylmethoxyethoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 531.46 g/mol, XLogP of 2.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-(2-phenylmethoxyethoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110018499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).