N-[2-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide

C22H33IN6OS — CID 111583011

About N-[2-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide

N-[2-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide (PubChem CID 111583011) has the molecular formula C22H33IN6OS and a molecular weight of 556.52 g/mol. Its IUPAC name is N-[2-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
• PubChem CID: 111583011
• Molecular Formula: C22H33IN6OS
• Molecular Weight: 556.52 g/mol
• Exact Mass: 556.15
• IUPAC Name: N-[2-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
• SMILES: CCN/C(=N\CC1CCCN1Cc1ccccc1)NCCNC(=O)c1scnc1C.I
• InChI: InChI=1S/C22H32N6OS.HI/c1-3-23-22(25-12-11-24-21(29)20-17(2)27-16-30-20)26-14-19-10-7-13-28(19)15-18-8-5-4-6-9-18;/h4-6,8-9,16,19H,3,7,10-15H2,1-2H3,(H,24,29)(H2,23,25,26);1H
• InChIKey: YJHDDNKIOWQQDQ-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 81.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.52
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
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-[2-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?

The IUPAC name of N-[2-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide (CID 111583011) is N-[2-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide.

What is the SMILES notation for N-[2-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?

The canonical SMILES for N-[2-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide is CCN/C(=N\CC1CCCN1Cc1ccccc1)NCCNC(=O)c1scnc1C.I.

What is the InChIKey of N-[2-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?

The InChIKey is YJHDDNKIOWQQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6OS.HI/c1-3-23-22(25-12-11-24-21(29)20-17(2)27-16-30-20)26-14-19-10-7-13-28(19)15-18-8-5-4-6-9-18;/h4-6,8-9,16,19H,3,7,10-15H2,1-2H3,(H,24,29)(H2,23,25,26);1H.

What are the key properties of N-[2-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?

N-[2-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide has a molecular weight of 556.52 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide is sourced from PubChem (CID 111583011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).