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

C16H19F3IN5OS — CID 111615199

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

N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (PubChem CID 111615199) has the molecular formula C16H19F3IN5OS and a molecular weight of 513.33 g/mol. Its IUPAC name is N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
• PubChem CID: 111615199
• Molecular Formula: C16H19F3IN5OS
• Molecular Weight: 513.33 g/mol
• Exact Mass: 513.03
• IUPAC Name: N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
• SMILES: C/N=C(/NCc1cccc(NC(C)=O)c1)NCc1nc(C(F)(F)F)cs1.I
• InChI: InChI=1S/C16H18F3N5OS.HI/c1-10(25)23-12-5-3-4-11(6-12)7-21-15(20-2)22-8-14-24-13(9-26-14)16(17,18)19;/h3-6,9H,7-8H2,1-2H3,(H,23,25)(H2,20,21,22);1H
• InChIKey: KTJMGPUMIXYRCM-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 78.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.33
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
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 N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?

The IUPAC name of N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (CID 111615199) is N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.

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

The canonical SMILES for N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is C/N=C(/NCc1cccc(NC(C)=O)c1)NCc1nc(C(F)(F)F)cs1.I.

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

The InChIKey is KTJMGPUMIXYRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5OS.HI/c1-10(25)23-12-5-3-4-11(6-12)7-21-15(20-2)22-8-14-24-13(9-26-14)16(17,18)19;/h3-6,9H,7-8H2,1-2H3,(H,23,25)(H2,20,21,22);1H.

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

N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide has a molecular weight of 513.33 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111615199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).