ethyl 1-[N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C21H39IN6O2S — CID 111157476

About ethyl 1-[N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111157476) has the molecular formula C21H39IN6O2S and a molecular weight of 566.55 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 1-[N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
• PubChem CID: 111157476
• Molecular Formula: C21H39IN6O2S
• Molecular Weight: 566.55 g/mol
• Exact Mass: 566.19
• IUPAC Name: ethyl 1-[N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
• SMILES: CCN/C(=N\CCCc1nnc(SC)n1CC(C)C)N1CCC(C(=O)OCC)CC1.I
• InChI: InChI=1S/C21H38N6O2S.HI/c1-6-22-20(26-13-10-17(11-14-26)19(28)29-7-2)23-12-8-9-18-24-25-21(30-5)27(18)15-16(3)4;/h16-17H,6-15H2,1-5H3,(H,22,23);1H
• InChIKey: XBQAJUDPVTXLQY-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.55
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 ethyl 1-[N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?

The IUPAC name of ethyl 1-[N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111157476) is ethyl 1-[N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

What is the SMILES notation for ethyl 1-[N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?

The canonical SMILES for ethyl 1-[N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\CCCc1nnc(SC)n1CC(C)C)N1CCC(C(=O)OCC)CC1.I.

What is the InChIKey of ethyl 1-[N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?

The InChIKey is XBQAJUDPVTXLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6O2S.HI/c1-6-22-20(26-13-10-17(11-14-26)19(28)29-7-2)23-12-8-9-18-24-25-21(30-5)27(18)15-16(3)4;/h16-17H,6-15H2,1-5H3,(H,22,23);1H.

What are the key properties of ethyl 1-[N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?

ethyl 1-[N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 566.55 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111157476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).