[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]thiophen-2-yl]methanone

C26H27ClN2O2S — CID 19484746

About [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]thiophen-2-yl]methanone

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]thiophen-2-yl]methanone (PubChem CID 19484746) has the molecular formula C26H27ClN2O2S and a molecular weight of 467.03 g/mol. Its IUPAC name is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]thiophen-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]thiophen-2-yl]methanone
• PubChem CID: 19484746
• Molecular Formula: C26H27ClN2O2S
• Molecular Weight: 467.03 g/mol
• Exact Mass: 466.15
• IUPAC Name: [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]thiophen-2-yl]methanone
• SMILES: C/C=C/c1ccccc1OCc1csc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)c1
• InChI: InChI=1S/C26H27ClN2O2S/c1-2-6-22-8-3-4-10-24(22)31-18-21-16-25(32-19-21)26(30)29-13-11-28(12-14-29)17-20-7-5-9-23(27)15-20/h2-10,15-16,19H,11-14,17-18H2,1H3/b6-2+
• InChIKey: UIHKDTXAQUXITF-QHHAFSJGSA-N
• XLogP: 5.97
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.03
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]thiophen-2-yl]methanone?

The IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]thiophen-2-yl]methanone (CID 19484746) is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]thiophen-2-yl]methanone.

What is the SMILES notation for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]thiophen-2-yl]methanone?

The canonical SMILES for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]thiophen-2-yl]methanone is C/C=C/c1ccccc1OCc1csc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)c1.

What is the InChIKey of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]thiophen-2-yl]methanone?

The InChIKey is UIHKDTXAQUXITF-QHHAFSJGSA-N. The full InChI is InChI=1S/C26H27ClN2O2S/c1-2-6-22-8-3-4-10-24(22)31-18-21-16-25(32-19-21)26(30)29-13-11-28(12-14-29)17-20-7-5-9-23(27)15-20/h2-10,15-16,19H,11-14,17-18H2,1H3/b6-2+.

What are the key properties of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]thiophen-2-yl]methanone?

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]thiophen-2-yl]methanone has a molecular weight of 467.03 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 19484746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).