2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

C23H29N3O2S — CID 126428738

IUPAC2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)C[C@@H]2C(=O)NCCN2Cc2ccccc2C)cc1
InChIInChI=1S/C23H29N3O2S/c1-17-7-9-20(10-8-17)29-14-12-24-22(27)15-21-23(28)25-11-13-26(21)16-19-6-4-3-5-18(19)2/h3-10,21H,11-16H2,1-2H3,(H,24,27)(H,25,28)/t21-/m1/s1
InChIKeyZTEBKIWZXRQJFQ-OAQYLSRUSA-N
MW411.57 g/mol
LogP2.90
Rot. Bonds8

About 2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (PubChem CID 126428738) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
PubChem CID126428738
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)C[C@@H]2C(=O)NCCN2Cc2ccccc2C)cc1
InChIInChI=1S/C23H29N3O2S/c1-17-7-9-20(10-8-17)29-14-12-24-22(27)15-21-23(28)25-11-13-26(21)16-19-6-4-3-5-18(19)2/h3-10,21H,11-16H2,1-2H3,(H,24,27)(H,25,28)/t21-/m1/s1
InChIKeyZTEBKIWZXRQJFQ-OAQYLSRUSA-N
XLogP2.90
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]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

N-(3-methoxypropyl)-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45212622
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[(2S)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95724218
2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 952252
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 126433486
N-[(4-chlorophenyl)methyl]-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45187128
2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]acetamide
CID 126444704
N-cyclooctyl-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 24792111
N-(cyclohexen-1-ylmethyl)-2-[(2S)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 125156254
4-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 45201951
N-(2-acetamidoethyl)-2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 56903638
N-(2-methylsulfanylethyl)-2-[(2R)-1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
CID 25458386
2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-(2-methylsulfanylethyl)acetamide
CID 45172029

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The IUPAC name of 2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (CID 126428738) is 2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is Cc1ccc(SCCNC(=O)C[C@@H]2C(=O)NCCN2Cc2ccccc2C)cc1.
What is the InChIKey of 2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The InChIKey is ZTEBKIWZXRQJFQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-17-7-9-20(10-8-17)29-14-12-24-22(27)15-21-23(28)25-11-13-26(21)16-19-6-4-3-5-18(19)2/h3-10,21H,11-16H2,1-2H3,(H,24,27)(H,25,28)/t21-/m1/s1.
What are the key properties of 2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide has a molecular weight of 411.57 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 126428738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).