[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone

C25H27ClN2O3S — CID 19497113

About [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone (PubChem CID 19497113) has the molecular formula C25H27ClN2O3S and a molecular weight of 471.02 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone
• PubChem CID: 19497113
• Molecular Formula: C25H27ClN2O3S
• Molecular Weight: 471.02 g/mol
• Exact Mass: 470.14
• IUPAC Name: [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone
• SMILES: COc1cc(C)ccc1OCc1csc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1
• InChI: InChI=1S/C25H27ClN2O3S/c1-18-3-8-22(23(13-18)30-2)31-16-20-14-24(32-17-20)25(29)28-11-9-27(10-12-28)15-19-4-6-21(26)7-5-19/h3-8,13-14,17H,9-12,15-16H2,1-2H3
• InChIKey: NIAWUYJRKGODQZ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 42.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.02
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone?

The IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone (CID 19497113) is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone.

What is the SMILES notation for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone?

The canonical SMILES for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone is COc1cc(C)ccc1OCc1csc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1.

What is the InChIKey of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone?

The InChIKey is NIAWUYJRKGODQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3S/c1-18-3-8-22(23(13-18)30-2)31-16-20-14-24(32-17-20)25(29)28-11-9-27(10-12-28)15-19-4-6-21(26)7-5-19/h3-8,13-14,17H,9-12,15-16H2,1-2H3.

What are the key properties of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone?

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone has a molecular weight of 471.02 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 19497113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).