2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-oxoacetamide

C29H25BrCl2N4O3S — CID 167858894

About 2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-oxoacetamide

2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-oxoacetamide (PubChem CID 167858894) has the molecular formula C29H25BrCl2N4O3S and a molecular weight of 660.42 g/mol. Its IUPAC name is 2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-oxoacetamide
• PubChem CID: 167858894
• Molecular Formula: C29H25BrCl2N4O3S
• Molecular Weight: 660.42 g/mol
• Exact Mass: 658.02
• IUPAC Name: 2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-oxoacetamide
• SMILES: O=C(Nc1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1)C(=O)N1CCN(Cc2ccc(-c3ccc(Br)cc3)s2)CC1
• InChI: InChI=1S/C29H25BrCl2N4O3S/c30-21-4-2-20(3-5-21)26-9-7-23(40-26)18-34-11-13-35(14-12-34)29(39)28(38)33-22-6-10-27(37)36(17-22)16-19-1-8-24(31)25(32)15-19/h1-10,15,17H,11-14,16,18H2,(H,33,38)
• InChIKey: DTSWIGSXNKZQNP-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 74.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.42
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-oxoacetamide?

The IUPAC name of 2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-oxoacetamide (CID 167858894) is 2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-oxoacetamide.

What is the SMILES notation for 2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-oxoacetamide?

The canonical SMILES for 2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-oxoacetamide is O=C(Nc1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1)C(=O)N1CCN(Cc2ccc(-c3ccc(Br)cc3)s2)CC1.

What is the InChIKey of 2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-oxoacetamide?

The InChIKey is DTSWIGSXNKZQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrCl2N4O3S/c30-21-4-2-20(3-5-21)26-9-7-23(40-26)18-34-11-13-35(14-12-34)29(39)28(38)33-22-6-10-27(37)36(17-22)16-19-1-8-24(31)25(32)15-19/h1-10,15,17H,11-14,16,18H2,(H,33,38).

What are the key properties of 2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-oxoacetamide?

2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-oxoacetamide has a molecular weight of 660.42 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-oxoacetamide is sourced from PubChem (CID 167858894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).