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

C21H26N2O3S — CID 1072246

IUPAC2-(4-methoxyphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(Cc3ccc(SC)cc3)CC2)cc1
InChIInChI=1S/C21H26N2O3S/c1-25-18-5-7-19(8-6-18)26-16-21(24)23-13-11-22(12-14-23)15-17-3-9-20(27-2)10-4-17/h3-10H,11-16H2,1-2H3
InChIKeyIANFAWRINGMQRZ-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.14
Rot. Bonds7

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

2-(4-methoxyphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 1072246) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID1072246
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name2-(4-methoxyphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(Cc3ccc(SC)cc3)CC2)cc1
InChIInChI=1S/C21H26N2O3S/c1-25-18-5-7-19(8-6-18)26-16-21(24)23-13-11-22(12-14-23)15-17-3-9-20(27-2)10-4-17/h3-10H,11-16H2,1-2H3
InChIKeyIANFAWRINGMQRZ-UHFFFAOYSA-N
XLogP3.14
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone (CID 1072246) is 2-(4-methoxyphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone is COc1ccc(OCC(=O)N2CCN(Cc3ccc(SC)cc3)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is IANFAWRINGMQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-25-18-5-7-19(8-6-18)26-16-21(24)23-13-11-22(12-14-23)15-17-3-9-20(27-2)10-4-17/h3-10H,11-16H2,1-2H3.
What are the key properties of 2-(4-methoxyphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone?
2-(4-methoxyphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 386.52 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 1072246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).