N-[2-[[C-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide

C17H29ClIN5OS — CID 111358853

About N-[2-[[C-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide

N-[2-[[C-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide (PubChem CID 111358853) has the molecular formula C17H29ClIN5OS and a molecular weight of 513.88 g/mol. Its IUPAC name is N-[2-[[C-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[C-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
• PubChem CID: 111358853
• Molecular Formula: C17H29ClIN5OS
• Molecular Weight: 513.88 g/mol
• Exact Mass: 513.08
• IUPAC Name: N-[2-[[C-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
• SMILES: C/N=C(\NCCNC(=O)C(C)C)N1CCN(Cc2ccc(Cl)s2)CC1.I
• InChI: InChI=1S/C17H28ClN5OS.HI/c1-13(2)16(24)20-6-7-21-17(19-3)23-10-8-22(9-11-23)12-14-4-5-15(18)25-14;/h4-5,13H,6-12H2,1-3H3,(H,19,21)(H,20,24);1H
• InChIKey: MGBXODQIQLKGMG-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.88
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[[C-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?

The IUPAC name of N-[2-[[C-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide (CID 111358853) is N-[2-[[C-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide.

What is the SMILES notation for N-[2-[[C-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?

The canonical SMILES for N-[2-[[C-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide is C/N=C(\NCCNC(=O)C(C)C)N1CCN(Cc2ccc(Cl)s2)CC1.I.

What is the InChIKey of N-[2-[[C-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?

The InChIKey is MGBXODQIQLKGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN5OS.HI/c1-13(2)16(24)20-6-7-21-17(19-3)23-10-8-22(9-11-23)12-14-4-5-15(18)25-14;/h4-5,13H,6-12H2,1-3H3,(H,19,21)(H,20,24);1H.

What are the key properties of N-[2-[[C-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?

N-[2-[[C-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide has a molecular weight of 513.88 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[C-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 111358853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).