1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,6-dimethylphenyl)sulfanylethyl]piperazine

C22H28N2O2S — CID 139958750

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,6-dimethylphenyl)sulfanylethyl]piperazine
SMILESCc1cccc(C)c1SCCN1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C22H28N2O2S/c1-17-5-3-6-18(2)22(17)27-16-13-23-9-11-24(12-10-23)19-7-4-8-20-21(19)26-15-14-25-20/h3-8H,9-16H2,1-2H3
InChIKeyFRZIASUFKXUWBR-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.99
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,6-dimethylphenyl)sulfanylethyl]piperazine

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,6-dimethylphenyl)sulfanylethyl]piperazine (PubChem CID 139958750) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,6-dimethylphenyl)sulfanylethyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,6-dimethylphenyl)sulfanylethyl]piperazine
PubChem CID139958750
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,6-dimethylphenyl)sulfanylethyl]piperazine
SMILESCc1cccc(C)c1SCCN1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C22H28N2O2S/c1-17-5-3-6-18(2)22(17)27-16-13-23-9-11-24(12-10-23)19-7-4-8-20-21(19)26-15-14-25-20/h3-8H,9-16H2,1-2H3
InChIKeyFRZIASUFKXUWBR-UHFFFAOYSA-N
XLogP3.99
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,6-dimethylphenyl)sulfanylethyl]piperazine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,6-dimethylphenyl)sulfanylethyl]piperazine (CID 139958750) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,6-dimethylphenyl)sulfanylethyl]piperazine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,6-dimethylphenyl)sulfanylethyl]piperazine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,6-dimethylphenyl)sulfanylethyl]piperazine is Cc1cccc(C)c1SCCN1CCN(c2cccc3c2OCCO3)CC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,6-dimethylphenyl)sulfanylethyl]piperazine?
The InChIKey is FRZIASUFKXUWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-17-5-3-6-18(2)22(17)27-16-13-23-9-11-24(12-10-23)19-7-4-8-20-21(19)26-15-14-25-20/h3-8H,9-16H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,6-dimethylphenyl)sulfanylethyl]piperazine?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,6-dimethylphenyl)sulfanylethyl]piperazine has a molecular weight of 384.55 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,6-dimethylphenyl)sulfanylethyl]piperazine is sourced from PubChem (CID 139958750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).