1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone

C20H24N2O2S — CID 43908594

IUPAC1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone
SMILESCOc1ccc(SCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H24N2O2S/c1-24-18-7-9-19(10-8-18)25-16-20(23)22-13-11-21(12-14-22)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3
InChIKeyOXPRACNLZAPMDN-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.13
Rot. Bonds6

About 1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone

1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone (PubChem CID 43908594) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone
PubChem CID43908594
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone
SMILESCOc1ccc(SCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H24N2O2S/c1-24-18-7-9-19(10-8-18)25-16-20(23)22-13-11-21(12-14-22)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3
InChIKeyOXPRACNLZAPMDN-UHFFFAOYSA-N
XLogP3.13
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23906308
2-(4-ethoxyphenyl)sulfanyl-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55518199
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 43393323
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 39983244
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398874
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23885384
(4-benzylpiperazin-1-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 108989482
1-(4-benzylpiperazin-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
CID 22264488
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 11071091
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 134049356
2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46514228
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-phenylsulfanylacetate
CID 55479261

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone (CID 43908594) is 1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone is COc1ccc(SCC(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone?
The InChIKey is OXPRACNLZAPMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-24-18-7-9-19(10-8-18)25-16-20(23)22-13-11-21(12-14-22)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone?
1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone has a molecular weight of 356.49 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone is sourced from PubChem (CID 43908594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).