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

C18H23F3IN5O2S — CID 111617698

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

N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide (PubChem CID 111617698) has the molecular formula C18H23F3IN5O2S and a molecular weight of 557.38 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
• PubChem CID: 111617698
• Molecular Formula: C18H23F3IN5O2S
• Molecular Weight: 557.38 g/mol
• Exact Mass: 557.06
• IUPAC Name: N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCNC(=O)c1cccc(OC)c1.I
• InChI: InChI=1S/C18H22F3N5O2S.HI/c1-3-22-17(25-10-15-26-14(11-29-15)18(19,20)21)24-8-7-23-16(27)12-5-4-6-13(9-12)28-2;/h4-6,9,11H,3,7-8,10H2,1-2H3,(H,23,27)(H2,22,24,25);1H
• InChIKey: CJNMWQMMWWKZCN-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 87.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.38
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide (CID 111617698) is N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide.

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

The canonical SMILES for N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide is CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCNC(=O)c1cccc(OC)c1.I.

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

The InChIKey is CJNMWQMMWWKZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O2S.HI/c1-3-22-17(25-10-15-26-14(11-29-15)18(19,20)21)24-8-7-23-16(27)12-5-4-6-13(9-12)28-2;/h4-6,9,11H,3,7-8,10H2,1-2H3,(H,23,27)(H2,22,24,25);1H.

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

N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide has a molecular weight of 557.38 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide is sourced from PubChem (CID 111617698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).