3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide

C18H24F3IN6OS — CID 111688167

About 3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide

3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide (PubChem CID 111688167) has the molecular formula C18H24F3IN6OS and a molecular weight of 556.40 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
• PubChem CID: 111688167
• Molecular Formula: C18H24F3IN6OS
• Molecular Weight: 556.40 g/mol
• Exact Mass: 556.07
• IUPAC Name: 3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
• SMILES: CCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCCC(=O)Nc1ccc(C)cn1.I
• InChI: InChI=1S/C18H23F3N6OS.HI/c1-3-22-17(24-9-7-16-26-13(11-29-16)18(19,20)21)23-8-6-15(28)27-14-5-4-12(2)10-25-14;/h4-5,10-11H,3,6-9H2,1-2H3,(H2,22,23,24)(H,25,27,28);1H
• InChIKey: ORVVYHACPRTWEM-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 91.30 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	556.40
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?

The IUPAC name of 3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide (CID 111688167) is 3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide.

What is the SMILES notation for 3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?

The canonical SMILES for 3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide is CCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCCC(=O)Nc1ccc(C)cn1.I.

What is the InChIKey of 3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?

The InChIKey is ORVVYHACPRTWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6OS.HI/c1-3-22-17(24-9-7-16-26-13(11-29-16)18(19,20)21)23-8-6-15(28)27-14-5-4-12(2)10-25-14;/h4-5,10-11H,3,6-9H2,1-2H3,(H2,22,23,24)(H,25,27,28);1H.

What are the key properties of 3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?

3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide has a molecular weight of 556.40 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide is sourced from PubChem (CID 111688167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).