2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

C23H33FIN5OS — CID 111666167

About 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111666167) has the molecular formula C23H33FIN5OS and a molecular weight of 573.52 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111666167
• Molecular Formula: C23H33FIN5OS
• Molecular Weight: 573.52 g/mol
• Exact Mass: 573.14
• IUPAC Name: 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
• SMILES: C/N=C(\NCC(Cc1ccc(F)cc1)C(N)=O)NCC1CCCN(C)C1c1cccs1.I
• InChI: InChI=1S/C23H32FN5OS.HI/c1-26-23(28-15-18(22(25)30)13-16-7-9-19(24)10-8-16)27-14-17-5-3-11-29(2)21(17)20-6-4-12-31-20;/h4,6-10,12,17-18,21H,3,5,11,13-15H2,1-2H3,(H2,25,30)(H2,26,27,28);1H
• InChIKey: ZTUWPVQXUUNFKH-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 82.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.52
LogP ≤ 5	3.40
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-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111666167) is 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.

What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCC(Cc1ccc(F)cc1)C(N)=O)NCC1CCCN(C)C1c1cccs1.I.

What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The InChIKey is ZTUWPVQXUUNFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5OS.HI/c1-26-23(28-15-18(22(25)30)13-16-7-9-19(24)10-8-16)27-14-17-5-3-11-29(2)21(17)20-6-4-12-31-20;/h4,6-10,12,17-18,21H,3,5,11,13-15H2,1-2H3,(H2,25,30)(H2,26,27,28);1H.

What are the key properties of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?

2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 573.52 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111666167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).