2-cyclopentyl-N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide

C22H38IN5OS — CID 111012300

About 2-cyclopentyl-N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide

2-cyclopentyl-N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide (PubChem CID 111012300) has the molecular formula C22H38IN5OS and a molecular weight of 547.55 g/mol. Its IUPAC name is 2-cyclopentyl-N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-cyclopentyl-N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
• PubChem CID: 111012300
• Molecular Formula: C22H38IN5OS
• Molecular Weight: 547.55 g/mol
• Exact Mass: 547.18
• IUPAC Name: 2-cyclopentyl-N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
• SMILES: CCN/C(=N\CC(c1cccs1)N1CCCC1)NCCNC(=O)CC1CCCC1.I
• InChI: InChI=1S/C22H37N5OS.HI/c1-2-23-22(25-12-11-24-21(28)16-18-8-3-4-9-18)26-17-19(20-10-7-15-29-20)27-13-5-6-14-27;/h7,10,15,18-19H,2-6,8-9,11-14,16-17H2,1H3,(H,24,28)(H2,23,25,26);1H
• InChIKey: GONUBSDSJFDBLV-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.55
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 2-cyclopentyl-N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide?

The IUPAC name of 2-cyclopentyl-N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide (CID 111012300) is 2-cyclopentyl-N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide.

What is the SMILES notation for 2-cyclopentyl-N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide?

The canonical SMILES for 2-cyclopentyl-N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide is CCN/C(=N\CC(c1cccs1)N1CCCC1)NCCNC(=O)CC1CCCC1.I.

What is the InChIKey of 2-cyclopentyl-N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide?

The InChIKey is GONUBSDSJFDBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5OS.HI/c1-2-23-22(25-12-11-24-21(28)16-18-8-3-4-9-18)26-17-19(20-10-7-15-29-20)27-13-5-6-14-27;/h7,10,15,18-19H,2-6,8-9,11-14,16-17H2,1H3,(H,24,28)(H2,23,25,26);1H.

What are the key properties of 2-cyclopentyl-N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide?

2-cyclopentyl-N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide has a molecular weight of 547.55 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyl-N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 111012300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).