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

C20H37IN6O2S — CID 111935426

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

N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide (PubChem CID 111935426) has the molecular formula C20H37IN6O2S and a molecular weight of 552.53 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
• PubChem CID: 111935426
• Molecular Formula: C20H37IN6O2S
• Molecular Weight: 552.53 g/mol
• Exact Mass: 552.17
• IUPAC Name: N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
• SMILES: CCN/C(=N\CC(CC(C)C)N1CCOCC1)NCCNC(=O)c1scnc1C.I
• InChI: InChI=1S/C20H36N6O2S.HI/c1-5-21-20(23-7-6-22-19(27)18-16(4)25-14-29-18)24-13-17(12-15(2)3)26-8-10-28-11-9-26;/h14-15,17H,5-13H2,1-4H3,(H,22,27)(H2,21,23,24);1H
• InChIKey: NKVIUDXDSQSCTC-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 90.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.53
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
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-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?

The IUPAC name of N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide (CID 111935426) is N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide.

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

The canonical SMILES for N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide is CCN/C(=N\CC(CC(C)C)N1CCOCC1)NCCNC(=O)c1scnc1C.I.

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

The InChIKey is NKVIUDXDSQSCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O2S.HI/c1-5-21-20(23-7-6-22-19(27)18-16(4)25-14-29-18)24-13-17(12-15(2)3)26-8-10-28-11-9-26;/h14-15,17H,5-13H2,1-4H3,(H,22,27)(H2,21,23,24);1H.

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

N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide has a molecular weight of 552.53 g/mol, XLogP of 2.10, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide is sourced from PubChem (CID 111935426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).