2-(3-methylphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone

C21H26N2O2S — CID 1364727

IUPAC2-(3-methylphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCSc1ccc(CN2CCN(C(=O)COc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C21H26N2O2S/c1-17-4-3-5-19(14-17)25-16-21(24)23-12-10-22(11-13-23)15-18-6-8-20(26-2)9-7-18/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyULURIRAGWIISQU-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.44
Rot. Bonds6

About 2-(3-methylphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone

2-(3-methylphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 1364727) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID1364727
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name2-(3-methylphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCSc1ccc(CN2CCN(C(=O)COc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C21H26N2O2S/c1-17-4-3-5-19(14-17)25-16-21(24)23-12-10-22(11-13-23)15-18-6-8-20(26-2)9-7-18/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyULURIRAGWIISQU-UHFFFAOYSA-N
XLogP3.44
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methylphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone (CID 1364727) is 2-(3-methylphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone is CSc1ccc(CN2CCN(C(=O)COc3cccc(C)c3)CC2)cc1.
What is the InChIKey of 2-(3-methylphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is ULURIRAGWIISQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-17-4-3-5-19(14-17)25-16-21(24)23-12-10-22(11-13-23)15-18-6-8-20(26-2)9-7-18/h3-9,14H,10-13,15-16H2,1-2H3.
What are the key properties of 2-(3-methylphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone?
2-(3-methylphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 370.52 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 1364727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).