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

C19H25F3IN5OS — CID 111615941

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

2-methyl-N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 111615941) has the molecular formula C19H25F3IN5OS and a molecular weight of 555.41 g/mol. Its IUPAC name is 2-methyl-N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
• PubChem CID: 111615941
• Molecular Formula: C19H25F3IN5OS
• Molecular Weight: 555.41 g/mol
• Exact Mass: 555.08
• IUPAC Name: 2-methyl-N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
• SMILES: CCC(C)C(=O)Nc1cccc(CN/C(=N/C)NCc2nc(C(F)(F)F)cs2)c1.I
• InChI: InChI=1S/C19H24F3N5OS.HI/c1-4-12(2)17(28)26-14-7-5-6-13(8-14)9-24-18(23-3)25-10-16-27-15(11-29-16)19(20,21)22;/h5-8,11-12H,4,9-10H2,1-3H3,(H,26,28)(H2,23,24,25);1H
• InChIKey: QDBFEVXGLOMLRY-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 78.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.41
LogP ≤ 5	4.63
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 2-methyl-N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?

The IUPAC name of 2-methyl-N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (CID 111615941) is 2-methyl-N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.

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

The canonical SMILES for 2-methyl-N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is CCC(C)C(=O)Nc1cccc(CN/C(=N/C)NCc2nc(C(F)(F)F)cs2)c1.I.

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

The InChIKey is QDBFEVXGLOMLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5OS.HI/c1-4-12(2)17(28)26-14-7-5-6-13(8-14)9-24-18(23-3)25-10-16-27-15(11-29-16)19(20,21)22;/h5-8,11-12H,4,9-10H2,1-3H3,(H,26,28)(H2,23,24,25);1H.

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

2-methyl-N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 555.41 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 111615941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).