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

C27H30N2O2S — CID 19484749

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

[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]thiophen-2-yl]methanone (PubChem CID 19484749) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]thiophen-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]thiophen-2-yl]methanone
• PubChem CID: 19484749
• Molecular Formula: C27H30N2O2S
• Molecular Weight: 446.62 g/mol
• Exact Mass: 446.20
• IUPAC Name: [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]thiophen-2-yl]methanone
• SMILES: C/C=C/c1ccccc1OCc1csc(C(=O)N2CCN(Cc3ccccc3C)CC2)c1
• InChI: InChI=1S/C27H30N2O2S/c1-3-8-23-10-6-7-12-25(23)31-19-22-17-26(32-20-22)27(30)29-15-13-28(14-16-29)18-24-11-5-4-9-21(24)2/h3-12,17,20H,13-16,18-19H2,1-2H3/b8-3+
• InChIKey: MROVPTLXXQEMQD-FPYGCLRLSA-N
• XLogP: 5.63
• 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	446.62
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]thiophen-2-yl]methanone (CID 19484749) is [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]thiophen-2-yl]methanone.

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

The canonical SMILES for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]thiophen-2-yl]methanone is C/C=C/c1ccccc1OCc1csc(C(=O)N2CCN(Cc3ccccc3C)CC2)c1.

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

The InChIKey is MROVPTLXXQEMQD-FPYGCLRLSA-N. The full InChI is InChI=1S/C27H30N2O2S/c1-3-8-23-10-6-7-12-25(23)31-19-22-17-26(32-20-22)27(30)29-15-13-28(14-16-29)18-24-11-5-4-9-21(24)2/h3-12,17,20H,13-16,18-19H2,1-2H3/b8-3+.

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

[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]thiophen-2-yl]methanone has a molecular weight of 446.62 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 19484749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).