1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone

C21H26N2O2S — CID 4229850

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CSCc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C21H26N2O2S/c1-17-3-5-18(6-4-17)15-26-16-21(24)23-13-11-22(12-14-23)19-7-9-20(25-2)10-8-19/h3-10H,11-16H2,1-2H3
InChIKeyIQMPCTGLUBOTIJ-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.59
Rot. Bonds6

About 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone (PubChem CID 4229850) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
PubChem CID4229850
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CSCc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C21H26N2O2S/c1-17-3-5-18(6-4-17)15-26-16-21(24)23-13-11-22(12-14-23)19-7-9-20(25-2)10-8-19/h3-10H,11-16H2,1-2H3
InChIKeyIQMPCTGLUBOTIJ-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 1208587
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112996020
2-(2,4-dimethylphenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 2664059
5-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297855
[4-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfonate
CID 145112938
2-tert-butylsulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 78775432
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)methylsulfanyl]propan-1-one
CID 4086403
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
2-(4-methoxyphenyl)-1-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078995
1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55452319
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[2-(3-methylphenoxy)ethylsulfanyl]ethanone
CID 134017026
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 4101950

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone (CID 4229850) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone is COc1ccc(N2CCN(C(=O)CSCc3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone?
The InChIKey is IQMPCTGLUBOTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-17-3-5-18(6-4-17)15-26-16-21(24)23-13-11-22(12-14-23)19-7-9-20(25-2)10-8-19/h3-10H,11-16H2,1-2H3.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone has a molecular weight of 370.52 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone is sourced from PubChem (CID 4229850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).