2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-(2-phenylsulfanylethyl)acetamide

C23H31N3O2S — CID 8997761

IUPAC2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-(2-phenylsulfanylethyl)acetamide
SMILESCOc1ccc(C)cc1CN1CCN(CC(=O)NCCSc2ccccc2)CC1
InChIInChI=1S/C23H31N3O2S/c1-19-8-9-22(28-2)20(16-19)17-25-11-13-26(14-12-25)18-23(27)24-10-15-29-21-6-4-3-5-7-21/h3-9,16H,10-15,17-18H2,1-2H3,(H,24,27)
InChIKeyLLOVSFNJULQMPX-UHFFFAOYSA-N
MW413.59 g/mol
LogP3.03
Rot. Bonds9

About 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-(2-phenylsulfanylethyl)acetamide

2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-(2-phenylsulfanylethyl)acetamide (PubChem CID 8997761) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-(2-phenylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-(2-phenylsulfanylethyl)acetamide
PubChem CID8997761
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-(2-phenylsulfanylethyl)acetamide
SMILESCOc1ccc(C)cc1CN1CCN(CC(=O)NCCSc2ccccc2)CC1
InChIInChI=1S/C23H31N3O2S/c1-19-8-9-22(28-2)20(16-19)17-25-11-13-26(14-12-25)18-23(27)24-10-15-29-21-6-4-3-5-7-21/h3-9,16H,10-15,17-18H2,1-2H3,(H,24,27)
InChIKeyLLOVSFNJULQMPX-UHFFFAOYSA-N
XLogP3.03
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-(2-phenylsulfanylethyl)acetamide 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

2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 8997587
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 8997912
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8997277
ethyl 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]piperazine-1-carboxylate
CID 8544935
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 8997331
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(2-phenylsulfanylethyl)acetamide
CID 9029313
N-(4-acetamidophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8997168
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-phenylpropyl)acetamide
CID 38382602
N-(4-fluorophenyl)-2-[[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]acetamide
CID 8997571
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 38386256
2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 31001529
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 8997907

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-(2-phenylsulfanylethyl)acetamide?
The IUPAC name of 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-(2-phenylsulfanylethyl)acetamide (CID 8997761) is 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-(2-phenylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-(2-phenylsulfanylethyl)acetamide?
The canonical SMILES for 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-(2-phenylsulfanylethyl)acetamide is COc1ccc(C)cc1CN1CCN(CC(=O)NCCSc2ccccc2)CC1.
What is the InChIKey of 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-(2-phenylsulfanylethyl)acetamide?
The InChIKey is LLOVSFNJULQMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-19-8-9-22(28-2)20(16-19)17-25-11-13-26(14-12-25)18-23(27)24-10-15-29-21-6-4-3-5-7-21/h3-9,16H,10-15,17-18H2,1-2H3,(H,24,27).
What are the key properties of 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-(2-phenylsulfanylethyl)acetamide?
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-(2-phenylsulfanylethyl)acetamide has a molecular weight of 413.59 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-(2-phenylsulfanylethyl)acetamide is sourced from PubChem (CID 8997761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).