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

C28H30BrClN4O3S — CID 166346297

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

3-[[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoacetyl]amino]-4-chloro-N-methyl-N-propan-2-ylbenzamide (PubChem CID 166346297) has the molecular formula C28H30BrClN4O3S and a molecular weight of 618.00 g/mol. Its IUPAC name is 3-[[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoacetyl]amino]-4-chloro-N-methyl-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 3-[[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoacetyl]amino]-4-chloro-N-methyl-N-propan-2-ylbenzamide
• PubChem CID: 166346297
• Molecular Formula: C28H30BrClN4O3S
• Molecular Weight: 618.00 g/mol
• Exact Mass: 616.09
• IUPAC Name: 3-[[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoacetyl]amino]-4-chloro-N-methyl-N-propan-2-ylbenzamide
• SMILES: CC(C)N(C)C(=O)c1ccc(Cl)c(NC(=O)C(=O)N2CCN(Cc3ccc(-c4cccc(Br)c4)s3)CC2)c1
• InChI: InChI=1S/C28H30BrClN4O3S/c1-18(2)32(3)27(36)20-7-9-23(30)24(16-20)31-26(35)28(37)34-13-11-33(12-14-34)17-22-8-10-25(38-22)19-5-4-6-21(29)15-19/h4-10,15-16,18H,11-14,17H2,1-3H3,(H,31,35)
• InChIKey: LCLMDZIHPREOCL-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.00
LogP ≤ 5	5.59
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 3-[[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoacetyl]amino]-4-chloro-N-methyl-N-propan-2-ylbenzamide?

The IUPAC name of 3-[[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoacetyl]amino]-4-chloro-N-methyl-N-propan-2-ylbenzamide (CID 166346297) is 3-[[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoacetyl]amino]-4-chloro-N-methyl-N-propan-2-ylbenzamide.

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

The canonical SMILES for 3-[[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoacetyl]amino]-4-chloro-N-methyl-N-propan-2-ylbenzamide is CC(C)N(C)C(=O)c1ccc(Cl)c(NC(=O)C(=O)N2CCN(Cc3ccc(-c4cccc(Br)c4)s3)CC2)c1.

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

The InChIKey is LCLMDZIHPREOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrClN4O3S/c1-18(2)32(3)27(36)20-7-9-23(30)24(16-20)31-26(35)28(37)34-13-11-33(12-14-34)17-22-8-10-25(38-22)19-5-4-6-21(29)15-19/h4-10,15-16,18H,11-14,17H2,1-3H3,(H,31,35).

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

3-[[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoacetyl]amino]-4-chloro-N-methyl-N-propan-2-ylbenzamide has a molecular weight of 618.00 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoacetyl]amino]-4-chloro-N-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 166346297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).