[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2-methoxyethylsulfanyl)phenyl]methanone

C22H26N2O4S — CID 2218473

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2-methoxyethylsulfanyl)phenyl]methanone
SMILESCOCCSc1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H26N2O4S/c1-26-12-13-29-21-5-3-2-4-18(21)22(25)24-10-8-23(9-11-24)15-17-6-7-19-20(14-17)28-16-27-19/h2-7,14H,8-13,15-16H2,1H3
InChIKeyAXVJSXONANGIBG-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.11
Rot. Bonds7

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2-methoxyethylsulfanyl)phenyl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2-methoxyethylsulfanyl)phenyl]methanone (PubChem CID 2218473) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2-methoxyethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2-methoxyethylsulfanyl)phenyl]methanone
PubChem CID2218473
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2-methoxyethylsulfanyl)phenyl]methanone
SMILESCOCCSc1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H26N2O4S/c1-26-12-13-29-21-5-3-2-4-18(21)22(25)24-10-8-23(9-11-24)15-17-6-7-19-20(14-17)28-16-27-19/h2-7,14H,8-13,15-16H2,1H3
InChIKeyAXVJSXONANGIBG-UHFFFAOYSA-N
XLogP3.11
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2-methoxyethylsulfanyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2-methoxyethylsulfanyl)phenyl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2-methoxyethylsulfanyl)phenyl]methanone (CID 2218473) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2-methoxyethylsulfanyl)phenyl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2-methoxyethylsulfanyl)phenyl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2-methoxyethylsulfanyl)phenyl]methanone is COCCSc1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2-methoxyethylsulfanyl)phenyl]methanone?
The InChIKey is AXVJSXONANGIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-26-12-13-29-21-5-3-2-4-18(21)22(25)24-10-8-23(9-11-24)15-17-6-7-19-20(14-17)28-16-27-19/h2-7,14H,8-13,15-16H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2-methoxyethylsulfanyl)phenyl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2-methoxyethylsulfanyl)phenyl]methanone has a molecular weight of 414.53 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2-methoxyethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 2218473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).