4-[4-[[2-(5-methylthiophen-2-yl)phenyl]methyl]piperazin-1-yl]benzaldehyde

C23H24N2OS — CID 87257700

IUPAC4-[4-[[2-(5-methylthiophen-2-yl)phenyl]methyl]piperazin-1-yl]benzaldehyde
SMILESCc1ccc(-c2ccccc2CN2CCN(c3ccc(C=O)cc3)CC2)s1
InChIInChI=1S/C23H24N2OS/c1-18-6-11-23(27-18)22-5-3-2-4-20(22)16-24-12-14-25(15-13-24)21-9-7-19(17-26)8-10-21/h2-11,17H,12-16H2,1H3
InChIKeyALSJTHLQXCTDMB-UHFFFAOYSA-N
MW376.53 g/mol
LogP4.86
Rot. Bonds5

About 4-[4-[[2-(5-methylthiophen-2-yl)phenyl]methyl]piperazin-1-yl]benzaldehyde

4-[4-[[2-(5-methylthiophen-2-yl)phenyl]methyl]piperazin-1-yl]benzaldehyde (PubChem CID 87257700) has the molecular formula C23H24N2OS and a molecular weight of 376.53 g/mol. Its IUPAC name is 4-[4-[[2-(5-methylthiophen-2-yl)phenyl]methyl]piperazin-1-yl]benzaldehyde.

Molecular Properties

Compound Name4-[4-[[2-(5-methylthiophen-2-yl)phenyl]methyl]piperazin-1-yl]benzaldehyde
PubChem CID87257700
Molecular FormulaC23H24N2OS
Molecular Weight376.53 g/mol
Exact Mass376.16
IUPAC Name4-[4-[[2-(5-methylthiophen-2-yl)phenyl]methyl]piperazin-1-yl]benzaldehyde
SMILESCc1ccc(-c2ccccc2CN2CCN(c3ccc(C=O)cc3)CC2)s1
InChIInChI=1S/C23H24N2OS/c1-18-6-11-23(27-18)22-5-3-2-4-20(22)16-24-12-14-25(15-13-24)21-9-7-19(17-26)8-10-21/h2-11,17H,12-16H2,1H3
InChIKeyALSJTHLQXCTDMB-UHFFFAOYSA-N
XLogP4.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(5-methylthiophen-2-yl)phenyl]methyl]piperazin-1-yl]benzaldehyde?
The IUPAC name of 4-[4-[[2-(5-methylthiophen-2-yl)phenyl]methyl]piperazin-1-yl]benzaldehyde (CID 87257700) is 4-[4-[[2-(5-methylthiophen-2-yl)phenyl]methyl]piperazin-1-yl]benzaldehyde.
What is the SMILES notation for 4-[4-[[2-(5-methylthiophen-2-yl)phenyl]methyl]piperazin-1-yl]benzaldehyde?
The canonical SMILES for 4-[4-[[2-(5-methylthiophen-2-yl)phenyl]methyl]piperazin-1-yl]benzaldehyde is Cc1ccc(-c2ccccc2CN2CCN(c3ccc(C=O)cc3)CC2)s1.
What is the InChIKey of 4-[4-[[2-(5-methylthiophen-2-yl)phenyl]methyl]piperazin-1-yl]benzaldehyde?
The InChIKey is ALSJTHLQXCTDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2OS/c1-18-6-11-23(27-18)22-5-3-2-4-20(22)16-24-12-14-25(15-13-24)21-9-7-19(17-26)8-10-21/h2-11,17H,12-16H2,1H3.
What are the key properties of 4-[4-[[2-(5-methylthiophen-2-yl)phenyl]methyl]piperazin-1-yl]benzaldehyde?
4-[4-[[2-(5-methylthiophen-2-yl)phenyl]methyl]piperazin-1-yl]benzaldehyde has a molecular weight of 376.53 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(5-methylthiophen-2-yl)phenyl]methyl]piperazin-1-yl]benzaldehyde is sourced from PubChem (CID 87257700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).