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

C19H25F3IN5OS — CID 111688479

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

N-benzyl-3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111688479) has the molecular formula C19H25F3IN5OS and a molecular weight of 555.41 g/mol. Its IUPAC name is N-benzyl-3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-benzyl-3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111688479
• Molecular Formula: C19H25F3IN5OS
• Molecular Weight: 555.41 g/mol
• Exact Mass: 555.08
• IUPAC Name: N-benzyl-3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
• SMILES: CCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCCC(=O)NCc1ccccc1.I
• InChI: InChI=1S/C19H24F3N5OS.HI/c1-2-23-18(25-11-9-17-27-15(13-29-17)19(20,21)22)24-10-8-16(28)26-12-14-6-4-3-5-7-14;/h3-7,13H,2,8-12H2,1H3,(H,26,28)(H2,23,24,25);1H
• InChIKey: MISHRFOLRBYFOW-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 78.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.41
LogP ≤ 5	3.58
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-benzyl-3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N-benzyl-3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111688479) is N-benzyl-3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide.

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

The canonical SMILES for N-benzyl-3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCCC(=O)NCc1ccccc1.I.

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

The InChIKey is MISHRFOLRBYFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5OS.HI/c1-2-23-18(25-11-9-17-27-15(13-29-17)19(20,21)22)24-10-8-16(28)26-12-14-6-4-3-5-7-14;/h3-7,13H,2,8-12H2,1H3,(H,26,28)(H2,23,24,25);1H.

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

N-benzyl-3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 555.41 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111688479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).