2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxo-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide

C21H27N3O4S2 — CID 46275938

IUPAC2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxo-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide
SMILESCc1ccc(CNC(=O)C2(C)CN(S(C)(=O)=O)CC(=O)N2CCc2cccs2)cc1
InChIInChI=1S/C21H27N3O4S2/c1-16-6-8-17(9-7-16)13-22-20(26)21(2)15-23(30(3,27)28)14-19(25)24(21)11-10-18-5-4-12-29-18/h4-9,12H,10-11,13-15H2,1-3H3,(H,22,26)
InChIKeyBANFSLMESRNVEL-UHFFFAOYSA-N
MW449.60 g/mol
LogP1.78
Rot. Bonds7

About 2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxo-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide

2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxo-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide (PubChem CID 46275938) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxo-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxo-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide
PubChem CID46275938
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC Name2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxo-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide
SMILESCc1ccc(CNC(=O)C2(C)CN(S(C)(=O)=O)CC(=O)N2CCc2cccs2)cc1
InChIInChI=1S/C21H27N3O4S2/c1-16-6-8-17(9-7-16)13-22-20(26)21(2)15-23(30(3,27)28)14-19(25)24(21)11-10-18-5-4-12-29-18/h4-9,12H,10-11,13-15H2,1-3H3,(H,22,26)
InChIKeyBANFSLMESRNVEL-UHFFFAOYSA-N
XLogP1.78
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxo-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide with MolForge

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275904
N-benzyl-2-methyl-1-(4-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909510
(2R)-4-(benzenesulfonyl)-2-methyl-1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide
CID 92742555
N-benzyl-1-[(4-chlorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275801
N-benzyl-2-methyl-4-methylsulfonyl-6-oxo-1-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 53383303
ethyl (6R)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92745261
1-(3,5-dimethoxyphenyl)-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275906
1-[(2,5-dimethoxyphenyl)methyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275942
N-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275840
(2S)-N-benzyl-1-[(2-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722335
(2R)-N-benzyl-1-[(2-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722336
N-benzyl-3-methyl-1-oxo-2-(2-thiophen-2-ylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 46274174

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxo-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide?
The IUPAC name of 2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxo-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide (CID 46275938) is 2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxo-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide.
What is the SMILES notation for 2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxo-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide?
The canonical SMILES for 2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxo-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide is Cc1ccc(CNC(=O)C2(C)CN(S(C)(=O)=O)CC(=O)N2CCc2cccs2)cc1.
What is the InChIKey of 2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxo-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide?
The InChIKey is BANFSLMESRNVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-16-6-8-17(9-7-16)13-22-20(26)21(2)15-23(30(3,27)28)14-19(25)24(21)11-10-18-5-4-12-29-18/h4-9,12H,10-11,13-15H2,1-3H3,(H,22,26).
What are the key properties of 2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxo-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide?
2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxo-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxo-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide is sourced from PubChem (CID 46275938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).