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

C20H31IN6OS — CID 111330767

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

N-[2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide (PubChem CID 111330767) has the molecular formula C20H31IN6OS and a molecular weight of 530.48 g/mol. Its IUPAC name is N-[2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
• PubChem CID: 111330767
• Molecular Formula: C20H31IN6OS
• Molecular Weight: 530.48 g/mol
• Exact Mass: 530.13
• IUPAC Name: N-[2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
• SMILES: CCN(CCN/C(=N/C)NCCNC(=O)c1scnc1C)c1cccc(C)c1.I
• InChI: InChI=1S/C20H30N6OS.HI/c1-5-26(17-8-6-7-15(2)13-17)12-11-24-20(21-4)23-10-9-22-19(27)18-16(3)25-14-28-18;/h6-8,13-14H,5,9-12H2,1-4H3,(H,22,27)(H2,21,23,24);1H
• InChIKey: QKHZWZQGJRFJFC-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 81.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.48
LogP ≤ 5	2.80
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-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?

The IUPAC name of N-[2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide (CID 111330767) is N-[2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide.

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

The canonical SMILES for N-[2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide is CCN(CCN/C(=N/C)NCCNC(=O)c1scnc1C)c1cccc(C)c1.I.

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

The InChIKey is QKHZWZQGJRFJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6OS.HI/c1-5-26(17-8-6-7-15(2)13-17)12-11-24-20(21-4)23-10-9-22-19(27)18-16(3)25-14-28-18;/h6-8,13-14H,5,9-12H2,1-4H3,(H,22,27)(H2,21,23,24);1H.

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

N-[2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide has a molecular weight of 530.48 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide is sourced from PubChem (CID 111330767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).