(4-benzylpiperazin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone

C21H26N2O2S — CID 2218449

IUPAC(4-benzylpiperazin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone
SMILESCOCCSc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H26N2O2S/c1-25-15-16-26-20-10-6-5-9-19(20)21(24)23-13-11-22(12-14-23)17-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3
InChIKeyXRDYLPQBBHHDJE-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.38
Rot. Bonds7

About (4-benzylpiperazin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone

(4-benzylpiperazin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone (PubChem CID 2218449) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone
PubChem CID2218449
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name(4-benzylpiperazin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone
SMILESCOCCSc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H26N2O2S/c1-25-15-16-26-20-10-6-5-9-19(20)21(24)23-13-11-22(12-14-23)17-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3
InChIKeyXRDYLPQBBHHDJE-UHFFFAOYSA-N
XLogP3.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone (CID 2218449) is (4-benzylpiperazin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone is COCCSc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone?
The InChIKey is XRDYLPQBBHHDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-25-15-16-26-20-10-6-5-9-19(20)21(24)23-13-11-22(12-14-23)17-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone?
(4-benzylpiperazin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone has a molecular weight of 370.52 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 2218449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).