ethyl 1-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C20H31IN6O2S — CID 111511113

About ethyl 1-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111511113) has the molecular formula C20H31IN6O2S and a molecular weight of 546.48 g/mol. Its IUPAC name is ethyl 1-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 1-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
• PubChem CID: 111511113
• Molecular Formula: C20H31IN6O2S
• Molecular Weight: 546.48 g/mol
• Exact Mass: 546.13
• IUPAC Name: ethyl 1-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
• SMILES: CCOC(=O)C1CCN(/C(=N/Cc2cccs2)NCCn2cnnc2CC)CC1.I
• InChI: InChI=1S/C20H30N6O2S.HI/c1-3-18-24-23-15-26(18)12-9-21-20(22-14-17-6-5-13-29-17)25-10-7-16(8-11-25)19(27)28-4-2;/h5-6,13,15-16H,3-4,7-12,14H2,1-2H3,(H,21,22);1H
• InChIKey: ZXQLJGZODWOWDR-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.48
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?

The IUPAC name of ethyl 1-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111511113) is ethyl 1-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

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

The canonical SMILES for ethyl 1-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCOC(=O)C1CCN(/C(=N/Cc2cccs2)NCCn2cnnc2CC)CC1.I.

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

The InChIKey is ZXQLJGZODWOWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2S.HI/c1-3-18-24-23-15-26(18)12-9-21-20(22-14-17-6-5-13-29-17)25-10-7-16(8-11-25)19(27)28-4-2;/h5-6,13,15-16H,3-4,7-12,14H2,1-2H3,(H,21,22);1H.

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

ethyl 1-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 546.48 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111511113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).