1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone

C20H24N2OS — CID 23885384

IUPAC1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
SMILESCc1cccc(CN2CCN(C(=O)CSc3ccccc3)CC2)c1
InChIInChI=1S/C20H24N2OS/c1-17-6-5-7-18(14-17)15-21-10-12-22(13-11-21)20(23)16-24-19-8-3-2-4-9-19/h2-9,14H,10-13,15-16H2,1H3
InChIKeyOMOSSAQBSKTOKY-UHFFFAOYSA-N
MW340.49 g/mol
LogP3.43
Rot. Bonds5

About 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone

1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone (PubChem CID 23885384) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
PubChem CID23885384
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
SMILESCc1cccc(CN2CCN(C(=O)CSc3ccccc3)CC2)c1
InChIInChI=1S/C20H24N2OS/c1-17-6-5-7-18(14-17)15-21-10-12-22(13-11-21)20(23)16-24-19-8-3-2-4-9-19/h2-9,14H,10-13,15-16H2,1H3
InChIKeyOMOSSAQBSKTOKY-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23906308
3-amino-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119952742
1-[4-(3-methylphenyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 39073649
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 46560091
2-(4-benzoylpiperazin-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 24677865
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9348757
N-[(1R)-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 9105903
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325349
5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-5-oxopentanamide
CID 86776999
1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43908594
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78793298

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone (CID 23885384) is 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone is Cc1cccc(CN2CCN(C(=O)CSc3ccccc3)CC2)c1.
What is the InChIKey of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is OMOSSAQBSKTOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-17-6-5-7-18(14-17)15-21-10-12-22(13-11-21)20(23)16-24-19-8-3-2-4-9-19/h2-9,14H,10-13,15-16H2,1H3.
What are the key properties of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone?
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 340.49 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 23885384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).