1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-phenylethanone

C20H24N2OS — CID 704328

IUPAC1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-phenylethanone
SMILESCSc1ccc(CN2CCN(C(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H24N2OS/c1-24-19-9-7-18(8-10-19)16-21-11-13-22(14-12-21)20(23)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3
InChIKeyZPVCAXQFIPNNCV-UHFFFAOYSA-N
MW340.49 g/mol
LogP3.30
Rot. Bonds5

About 1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-phenylethanone

1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-phenylethanone (PubChem CID 704328) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-phenylethanone
PubChem CID704328
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-phenylethanone
SMILESCSc1ccc(CN2CCN(C(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H24N2OS/c1-24-19-9-7-18(8-10-19)16-21-11-13-22(14-12-21)20(23)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3
InChIKeyZPVCAXQFIPNNCV-UHFFFAOYSA-N
XLogP3.30
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-phenylethanone (CID 704328) is 1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-phenylethanone is CSc1ccc(CN2CCN(C(=O)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-phenylethanone?
The InChIKey is ZPVCAXQFIPNNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-24-19-9-7-18(8-10-19)16-21-11-13-22(14-12-21)20(23)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3.
What are the key properties of 1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-phenylethanone?
1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 340.49 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 704328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).