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

C20H27F3IN5OS — CID 111688025

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

N-butan-2-yl-3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111688025) has the molecular formula C20H27F3IN5OS and a molecular weight of 569.44 g/mol. Its IUPAC name is N-butan-2-yl-3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-butan-2-yl-3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
• PubChem CID: 111688025
• Molecular Formula: C20H27F3IN5OS
• Molecular Weight: 569.44 g/mol
• Exact Mass: 569.09
• IUPAC Name: N-butan-2-yl-3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
• SMILES: CCC(C)NC(=O)c1cccc(CN/C(=N/C)NCCc2nc(C(F)(F)F)cs2)c1.I
• InChI: InChI=1S/C20H26F3N5OS.HI/c1-4-13(2)27-18(29)15-7-5-6-14(10-15)11-26-19(24-3)25-9-8-17-28-16(12-30-17)20(21,22)23;/h5-7,10,12-13H,4,8-9,11H2,1-3H3,(H,27,29)(H2,24,25,26);1H
• InChIKey: BVRBZOHAQOMGSC-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 78.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.44
LogP ≤ 5	4.22
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-butan-2-yl-3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N-butan-2-yl-3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111688025) is N-butan-2-yl-3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

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

The canonical SMILES for N-butan-2-yl-3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is CCC(C)NC(=O)c1cccc(CN/C(=N/C)NCCc2nc(C(F)(F)F)cs2)c1.I.

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

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

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

N-butan-2-yl-3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 569.44 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111688025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).