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

C18H23F3IN5O2S — CID 111689659

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

2-[4-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (PubChem CID 111689659) has the molecular formula C18H23F3IN5O2S and a molecular weight of 557.38 g/mol. Its IUPAC name is 2-[4-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[4-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
• PubChem CID: 111689659
• Molecular Formula: C18H23F3IN5O2S
• Molecular Weight: 557.38 g/mol
• Exact Mass: 557.06
• IUPAC Name: 2-[4-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
• SMILES: C/N=C(/NCCc1ccc(OCC(N)=O)cc1)NCCc1nc(C(F)(F)F)cs1.I
• InChI: InChI=1S/C18H22F3N5O2S.HI/c1-23-17(25-9-7-16-26-14(11-29-16)18(19,20)21)24-8-6-12-2-4-13(5-3-12)28-10-15(22)27;/h2-5,11H,6-10H2,1H3,(H2,22,27)(H2,23,24,25);1H
• InChIKey: IFXHBXRVWLLYJO-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 101.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.38
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-[4-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (CID 111689659) is 2-[4-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.

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

The canonical SMILES for 2-[4-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is C/N=C(/NCCc1ccc(OCC(N)=O)cc1)NCCc1nc(C(F)(F)F)cs1.I.

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

The InChIKey is IFXHBXRVWLLYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O2S.HI/c1-23-17(25-9-7-16-26-14(11-29-16)18(19,20)21)24-8-6-12-2-4-13(5-3-12)28-10-15(22)27;/h2-5,11H,6-10H2,1H3,(H2,22,27)(H2,23,24,25);1H.

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

2-[4-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide has a molecular weight of 557.38 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111689659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).