N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-oxo-2-thiophen-2-ylacetamide;oxalic acid

C32H33FN4O10S — CID 14013266

About N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-oxo-2-thiophen-2-ylacetamide;oxalic acid

N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-oxo-2-thiophen-2-ylacetamide;oxalic acid (PubChem CID 14013266) has the molecular formula C32H33FN4O10S and a molecular weight of 684.70 g/mol. Its IUPAC name is N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-oxo-2-thiophen-2-ylacetamide;oxalic acid.

Molecular Properties

• Compound Name: N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-oxo-2-thiophen-2-ylacetamide;oxalic acid
• PubChem CID: 14013266
• Molecular Formula: C32H33FN4O10S
• Molecular Weight: 684.70 g/mol
• Exact Mass: 684.19
• IUPAC Name: N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-oxo-2-thiophen-2-ylacetamide;oxalic acid
• SMILES: O=C(NCCN1CCC(Cc2nc3ccccc3n2Cc2ccc(F)cc2)CC1)C(=O)c1cccs1.O=C(O)C(=O)O.O=C(O)C(=O)O
• InChI: InChI=1S/C28H29FN4O2S.2C2H2O4/c29-22-9-7-21(8-10-22)19-33-24-5-2-1-4-23(24)31-26(33)18-20-11-14-32(15-12-20)16-13-30-28(35)27(34)25-6-3-17-36-25;2*3-1(4)2(5)6/h1-10,17,20H,11-16,18-19H2,(H,30,35);2*(H,3,4)(H,5,6)
• InChIKey: OTWVAYMTSRDGGE-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 216.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.70
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-oxo-2-thiophen-2-ylacetamide;oxalic acid?

The IUPAC name of N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-oxo-2-thiophen-2-ylacetamide;oxalic acid (CID 14013266) is N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-oxo-2-thiophen-2-ylacetamide;oxalic acid.

What is the SMILES notation for N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-oxo-2-thiophen-2-ylacetamide;oxalic acid?

The canonical SMILES for N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-oxo-2-thiophen-2-ylacetamide;oxalic acid is O=C(NCCN1CCC(Cc2nc3ccccc3n2Cc2ccc(F)cc2)CC1)C(=O)c1cccs1.O=C(O)C(=O)O.O=C(O)C(=O)O.

What is the InChIKey of N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-oxo-2-thiophen-2-ylacetamide;oxalic acid?

The InChIKey is OTWVAYMTSRDGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O2S.2C2H2O4/c29-22-9-7-21(8-10-22)19-33-24-5-2-1-4-23(24)31-26(33)18-20-11-14-32(15-12-20)16-13-30-28(35)27(34)25-6-3-17-36-25;2*3-1(4)2(5)6/h1-10,17,20H,11-16,18-19H2,(H,30,35);2*(H,3,4)(H,5,6).

What are the key properties of N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-oxo-2-thiophen-2-ylacetamide;oxalic acid?

N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-oxo-2-thiophen-2-ylacetamide;oxalic acid has a molecular weight of 684.70 g/mol, XLogP of 2.85, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-oxo-2-thiophen-2-ylacetamide;oxalic acid is sourced from PubChem (CID 14013266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).