2-cyclopentyl-N-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide

C18H29F3IN5OS — CID 111688145

About 2-cyclopentyl-N-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide

2-cyclopentyl-N-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide (PubChem CID 111688145) has the molecular formula C18H29F3IN5OS and a molecular weight of 547.43 g/mol. Its IUPAC name is 2-cyclopentyl-N-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-cyclopentyl-N-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
• PubChem CID: 111688145
• Molecular Formula: C18H29F3IN5OS
• Molecular Weight: 547.43 g/mol
• Exact Mass: 547.11
• IUPAC Name: 2-cyclopentyl-N-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
• SMILES: CCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCCNC(=O)CC1CCCC1.I
• InChI: InChI=1S/C18H28F3N5OS.HI/c1-2-22-17(24-8-7-16-26-14(12-28-16)18(19,20)21)25-10-9-23-15(27)11-13-5-3-4-6-13;/h12-13H,2-11H2,1H3,(H,23,27)(H2,22,24,25);1H
• InChIKey: UPWXRVUUKRWUOT-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 78.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.43
LogP ≤ 5	3.57
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-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?

The IUPAC name of 2-cyclopentyl-N-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide (CID 111688145) is 2-cyclopentyl-N-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide.

What is the SMILES notation for 2-cyclopentyl-N-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?

The canonical SMILES for 2-cyclopentyl-N-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide is CCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCCNC(=O)CC1CCCC1.I.

What is the InChIKey of 2-cyclopentyl-N-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?

The InChIKey is UPWXRVUUKRWUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N5OS.HI/c1-2-22-17(24-8-7-16-26-14(12-28-16)18(19,20)21)25-10-9-23-15(27)11-13-5-3-4-6-13;/h12-13H,2-11H2,1H3,(H,23,27)(H2,22,24,25);1H.

What are the key properties of 2-cyclopentyl-N-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?

2-cyclopentyl-N-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide has a molecular weight of 547.43 g/mol, XLogP of 3.57, 9 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-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 111688145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).