2-[[N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C20H27F3IN5OS — CID 110047683

About 2-[[N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110047683) has the molecular formula C20H27F3IN5OS and a molecular weight of 569.44 g/mol. Its IUPAC name is 2-[[N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110047683
• Molecular Formula: C20H27F3IN5OS
• Molecular Weight: 569.44 g/mol
• Exact Mass: 569.09
• IUPAC Name: 2-[[N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: Cc1nc(CCN/C(=N\Cc2cccc(C(F)(F)F)c2)NCC(=O)N(C)C)sc1C.I
• InChI: InChI=1S/C20H26F3N5OS.HI/c1-13-14(2)30-17(27-13)8-9-24-19(26-12-18(29)28(3)4)25-11-15-6-5-7-16(10-15)20(21,22)23;/h5-7,10H,8-9,11-12H2,1-4H3,(H2,24,25,26);1H
• InChIKey: RYHXIEXRKSOJBU-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 69.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.44
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110047683) is 2-[[N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is Cc1nc(CCN/C(=N\Cc2cccc(C(F)(F)F)c2)NCC(=O)N(C)C)sc1C.I.

What is the InChIKey of 2-[[N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is RYHXIEXRKSOJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5OS.HI/c1-13-14(2)30-17(27-13)8-9-24-19(26-12-18(29)28(3)4)25-11-15-6-5-7-16(10-15)20(21,22)23;/h5-7,10H,8-9,11-12H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 2-[[N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 569.44 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110047683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).