[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone

C25H27BrN2O2S — CID 19505569

About [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone

[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone (PubChem CID 19505569) has the molecular formula C25H27BrN2O2S and a molecular weight of 499.47 g/mol. Its IUPAC name is [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone
• PubChem CID: 19505569
• Molecular Formula: C25H27BrN2O2S
• Molecular Weight: 499.47 g/mol
• Exact Mass: 498.10
• IUPAC Name: [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone
• SMILES: Cc1cc(C)cc(OCc2csc(C(=O)N3CCN(Cc4cccc(Br)c4)CC3)c2)c1
• InChI: InChI=1S/C25H27BrN2O2S/c1-18-10-19(2)12-23(11-18)30-16-21-14-24(31-17-21)25(29)28-8-6-27(7-9-28)15-20-4-3-5-22(26)13-20/h3-5,10-14,17H,6-9,15-16H2,1-2H3
• InChIKey: XZRIVNSFHKWODU-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.47
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone?

The IUPAC name of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone (CID 19505569) is [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone.

What is the SMILES notation for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone?

The canonical SMILES for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone is Cc1cc(C)cc(OCc2csc(C(=O)N3CCN(Cc4cccc(Br)c4)CC3)c2)c1.

What is the InChIKey of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone?

The InChIKey is XZRIVNSFHKWODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O2S/c1-18-10-19(2)12-23(11-18)30-16-21-14-24(31-17-21)25(29)28-8-6-27(7-9-28)15-20-4-3-5-22(26)13-20/h3-5,10-14,17H,6-9,15-16H2,1-2H3.

What are the key properties of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone?

[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone has a molecular weight of 499.47 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 19505569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).