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

C19H28IN5OS — CID 111035771

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

N'-[3-(1-phenylethoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111035771) has the molecular formula C19H28IN5OS and a molecular weight of 501.44 g/mol. Its IUPAC name is N'-[3-(1-phenylethoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[3-(1-phenylethoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111035771
• Molecular Formula: C19H28IN5OS
• Molecular Weight: 501.44 g/mol
• Exact Mass: 501.11
• IUPAC Name: N'-[3-(1-phenylethoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CC(OCCC/N=C(\N)N1CCN(c2nccs2)CC1)c1ccccc1.I
• InChI: InChI=1S/C19H27N5OS.HI/c1-16(17-6-3-2-4-7-17)25-14-5-8-21-18(20)23-10-12-24(13-11-23)19-22-9-15-26-19;/h2-4,6-7,9,15-16H,5,8,10-14H2,1H3,(H2,20,21);1H
• InChIKey: NRSSGSVMIFHDEQ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 66.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.44
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(1-phenylethoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[3-(1-phenylethoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111035771) is N'-[3-(1-phenylethoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-[3-(1-phenylethoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is CC(OCCC/N=C(\N)N1CCN(c2nccs2)CC1)c1ccccc1.I.

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

The InChIKey is NRSSGSVMIFHDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS.HI/c1-16(17-6-3-2-4-7-17)25-14-5-8-21-18(20)23-10-12-24(13-11-23)19-22-9-15-26-19;/h2-4,6-7,9,15-16H,5,8,10-14H2,1H3,(H2,20,21);1H.

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

N'-[3-(1-phenylethoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 501.44 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-(1-phenylethoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111035771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).