[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-phenylsulfanylacetate

C21H24N2O3S — CID 55479261

IUPAC[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H24N2O3S/c24-20(16-26-21(25)17-27-19-9-5-2-6-10-19)23-13-11-22(12-14-23)15-18-7-3-1-4-8-18/h1-10H,11-17H2
InChIKeyAVCDUIYLAPPHDY-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.67
Rot. Bonds7

About [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-phenylsulfanylacetate

[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-phenylsulfanylacetate (PubChem CID 55479261) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-phenylsulfanylacetate
PubChem CID55479261
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H24N2O3S/c24-20(16-26-21(25)17-27-19-9-5-2-6-10-19)23-13-11-22(12-14-23)15-18-7-3-1-4-8-18/h1-10H,11-17H2
InChIKeyAVCDUIYLAPPHDY-UHFFFAOYSA-N
XLogP2.67
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate
CID 55475075
1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43908594
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(4-hydroxyphenyl)propanoate
CID 54422834
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 55475153
2-amino-1-(4-benzylpiperazin-1-yl)ethanone;2-amino-1-piperidin-1-ylethanone
CID 143109994
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55479458
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23885384
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23906308
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 55476319
2-(benzhydrylamino)-1-(4-benzylpiperazin-1-yl)ethanone
CID 55345495

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-phenylsulfanylacetate?
The IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-phenylsulfanylacetate (CID 55479261) is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-phenylsulfanylacetate.
What is the SMILES notation for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-phenylsulfanylacetate?
The canonical SMILES for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-phenylsulfanylacetate is O=C(CSc1ccccc1)OCC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-phenylsulfanylacetate?
The InChIKey is AVCDUIYLAPPHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c24-20(16-26-21(25)17-27-19-9-5-2-6-10-19)23-13-11-22(12-14-23)15-18-7-3-1-4-8-18/h1-10H,11-17H2.
What are the key properties of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-phenylsulfanylacetate?
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-phenylsulfanylacetate has a molecular weight of 384.50 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-phenylsulfanylacetate is sourced from PubChem (CID 55479261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).