1-[4-(4-Methoxyphenyl)piperazin-1-YL]-2-{[(4-methylphenyl)methyl]sulfanyl}ethan-1-one

C21H26N2O2S — CID 4229850

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
SMILESCC1=CC=C(C=C1)CSCC(=O)N2CCN(CC2)C3=CC=C(C=C3)OC
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
MW370.50 g/mol
LogP3.80
Rot. Bonds6

About 1-[4-(4-Methoxyphenyl)piperazin-1-YL]-2-{[(4-methylphenyl)methyl]sulfanyl}ethan-1-one

1-[4-(4-Methoxyphenyl)piperazin-1-YL]-2-{[(4-methylphenyl)methyl]sulfanyl}ethan-1-one (PubChem CID 4229850) has the molecular formula C21H26N2O2S and a molecular weight of 370.50 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)methyl]sulfanyl}ethan-1-one
PubChem CID4229850
Molecular FormulaC21H26N2O2S
Molecular Weight370.50 g/mol
Exact Mass370.17
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
SMILESCC1=CC=C(C=C1)CSCC(=O)N2CCN(CC2)C3=CC=C(C=C3)OC
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
XLogP3.80
TPSA58.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity424

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(4-Methoxyphenyl)piperazin-1-YL]-2-{[(4-methylphenyl)methyl]sulfanyl}ethan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

Para-methoxybutyryl fentanyl
CID 118796493
2-[(2-anilino-2-oxoethyl)sulfanyl]-N-(4-methoxybenzyl)acetamide
CID 578565
1-[4-(4-Methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 937377
2-(4-Fluorophenyl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 4519035
3-(4-Fluorophenyl)-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 5080198
N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 863795
2-[(3-Methoxyphenyl)thio]-1-(4-phenylpiperazino)ethan-1-one
CID 2810018
2-(4-Methoxyphenyl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 2840254
2-(benzylthio)-N-(4-methoxyphenyl)propanamide
CID 2889957
N-(4-methoxyphenyl)-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 3155501
2-(3,4-Difluorophenyl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 3370398
3-(4-Methoxyphenyl)-2-(2-nitrophenyl)-1,3-thiazolidin-4-one
CID 5155468

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-Methoxyphenyl)piperazin-1-YL]-2-{[(4-methylphenyl)methyl]sulfanyl}ethan-1-one?
The IUPAC name of 1-[4-(4-Methoxyphenyl)piperazin-1-YL]-2-{[(4-methylphenyl)methyl]sulfanyl}ethan-1-one (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)methyl]sulfanyl}ethan-1-one?
The canonical SMILES for 1-[4-(4-Methoxyphenyl)piperazin-1-YL]-2-{[(4-methylphenyl)methyl]sulfanyl}ethan-1-one is CC1=CC=C(C=C1)CSCC(=O)N2CCN(CC2)C3=CC=C(C=C3)OC.
What is the InChIKey of 1-[4-(4-Methoxyphenyl)piperazin-1-YL]-2-{[(4-methylphenyl)methyl]sulfanyl}ethan-1-one?
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)methyl]sulfanyl}ethan-1-one?
1-[4-(4-Methoxyphenyl)piperazin-1-YL]-2-{[(4-methylphenyl)methyl]sulfanyl}ethan-1-one has a molecular weight of 370.50 g/mol, XLogP of 3.80, 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)methyl]sulfanyl}ethan-1-one is sourced from PubChem (CID 4229850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).