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

C18H22ClF3IN5OS — CID 111616465

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

N-(4-chlorophenyl)-4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butanamide;hydroiodide (PubChem CID 111616465) has the molecular formula C18H22ClF3IN5OS and a molecular weight of 575.83 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butanamide;hydroiodide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butanamide;hydroiodide
• PubChem CID: 111616465
• Molecular Formula: C18H22ClF3IN5OS
• Molecular Weight: 575.83 g/mol
• Exact Mass: 575.02
• IUPAC Name: N-(4-chlorophenyl)-4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butanamide;hydroiodide
• SMILES: CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCCC(=O)Nc1ccc(Cl)cc1.I
• InChI: InChI=1S/C18H21ClF3N5OS.HI/c1-2-23-17(25-10-16-27-14(11-29-16)18(20,21)22)24-9-3-4-15(28)26-13-7-5-12(19)6-8-13;/h5-8,11H,2-4,9-10H2,1H3,(H,26,28)(H2,23,24,25);1H
• InChIKey: GWAOFLUKDLHLLU-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 78.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.83
LogP ≤ 5	4.91
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 N-(4-chlorophenyl)-4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butanamide;hydroiodide?

The IUPAC name of N-(4-chlorophenyl)-4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butanamide;hydroiodide (CID 111616465) is N-(4-chlorophenyl)-4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butanamide;hydroiodide.

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

The canonical SMILES for N-(4-chlorophenyl)-4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butanamide;hydroiodide is CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCCC(=O)Nc1ccc(Cl)cc1.I.

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

The InChIKey is GWAOFLUKDLHLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N5OS.HI/c1-2-23-17(25-10-16-27-14(11-29-16)18(20,21)22)24-9-3-4-15(28)26-13-7-5-12(19)6-8-13;/h5-8,11H,2-4,9-10H2,1H3,(H,26,28)(H2,23,24,25);1H.

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

N-(4-chlorophenyl)-4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butanamide;hydroiodide has a molecular weight of 575.83 g/mol, XLogP of 4.91, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butanamide;hydroiodide is sourced from PubChem (CID 111616465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).