4-[[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoacetyl]amino]-2-chloro-N,N-diethylbenzamide

C28H30BrClN4O3S — CID 166346529

About 4-[[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoacetyl]amino]-2-chloro-N,N-diethylbenzamide

4-[[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoacetyl]amino]-2-chloro-N,N-diethylbenzamide (PubChem CID 166346529) has the molecular formula C28H30BrClN4O3S and a molecular weight of 618.00 g/mol. Its IUPAC name is 4-[[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoacetyl]amino]-2-chloro-N,N-diethylbenzamide.

Molecular Properties

• Compound Name: 4-[[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoacetyl]amino]-2-chloro-N,N-diethylbenzamide
• PubChem CID: 166346529
• Molecular Formula: C28H30BrClN4O3S
• Molecular Weight: 618.00 g/mol
• Exact Mass: 616.09
• IUPAC Name: 4-[[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoacetyl]amino]-2-chloro-N,N-diethylbenzamide
• SMILES: CCN(CC)C(=O)c1ccc(NC(=O)C(=O)N2CCN(Cc3ccc(-c4cccc(Br)c4)s3)CC2)cc1Cl
• InChI: InChI=1S/C28H30BrClN4O3S/c1-3-33(4-2)27(36)23-10-8-21(17-24(23)30)31-26(35)28(37)34-14-12-32(13-15-34)18-22-9-11-25(38-22)19-6-5-7-20(29)16-19/h5-11,16-17H,3-4,12-15,18H2,1-2H3,(H,31,35)
• InChIKey: CTCDCOZEROJXFE-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.00
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoacetyl]amino]-2-chloro-N,N-diethylbenzamide?

The IUPAC name of 4-[[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoacetyl]amino]-2-chloro-N,N-diethylbenzamide (CID 166346529) is 4-[[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoacetyl]amino]-2-chloro-N,N-diethylbenzamide.

What is the SMILES notation for 4-[[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoacetyl]amino]-2-chloro-N,N-diethylbenzamide?

The canonical SMILES for 4-[[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoacetyl]amino]-2-chloro-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(NC(=O)C(=O)N2CCN(Cc3ccc(-c4cccc(Br)c4)s3)CC2)cc1Cl.

What is the InChIKey of 4-[[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoacetyl]amino]-2-chloro-N,N-diethylbenzamide?

The InChIKey is CTCDCOZEROJXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrClN4O3S/c1-3-33(4-2)27(36)23-10-8-21(17-24(23)30)31-26(35)28(37)34-14-12-32(13-15-34)18-22-9-11-25(38-22)19-6-5-7-20(29)16-19/h5-11,16-17H,3-4,12-15,18H2,1-2H3,(H,31,35).

What are the key properties of 4-[[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoacetyl]amino]-2-chloro-N,N-diethylbenzamide?

4-[[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoacetyl]amino]-2-chloro-N,N-diethylbenzamide has a molecular weight of 618.00 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoacetyl]amino]-2-chloro-N,N-diethylbenzamide is sourced from PubChem (CID 166346529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).