1-(3,5-dimethoxyphenyl)-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C23H29N3O6S — CID 46275906

IUPAC1-(3,5-dimethoxyphenyl)-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCOc1cc(OC)cc(N2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NCc2ccc(C)cc2)c1
InChIInChI=1S/C23H29N3O6S/c1-16-6-8-17(9-7-16)13-24-22(28)23(2)15-25(33(5,29)30)14-21(27)26(23)18-10-19(31-3)12-20(11-18)32-4/h6-12H,13-15H2,1-5H3,(H,24,28)
InChIKeyPDXUAFKGXAELHG-UHFFFAOYSA-N
MW475.57 g/mol
LogP1.70
Rot. Bonds7

About 1-(3,5-dimethoxyphenyl)-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

1-(3,5-dimethoxyphenyl)-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 46275906) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID46275906
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Name1-(3,5-dimethoxyphenyl)-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCOc1cc(OC)cc(N2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NCc2ccc(C)cc2)c1
InChIInChI=1S/C23H29N3O6S/c1-16-6-8-17(9-7-16)13-24-22(28)23(2)15-25(33(5,29)30)14-21(27)26(23)18-10-19(31-3)12-20(11-18)32-4/h6-12H,13-15H2,1-5H3,(H,24,28)
InChIKeyPDXUAFKGXAELHG-UHFFFAOYSA-N
XLogP1.70
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-benzyl-1-(3,5-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722295
1-(3,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275874
(2R)-1-(2,4-dimethoxyphenyl)-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722476
N-benzyl-2-methyl-1-(4-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909510
N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275867
1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275888
(2R)-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722398
1-[(2,5-dimethoxyphenyl)methyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275942
N-benzyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909507
N-benzyl-1-(3-chlorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909499
(2S)-N-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722579
N-benzyl-2-methyl-4-methylsulfonyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide
CID 46275822

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 46275906) is 1-(3,5-dimethoxyphenyl)-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is COc1cc(OC)cc(N2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NCc2ccc(C)cc2)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is PDXUAFKGXAELHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-16-6-8-17(9-7-16)13-24-22(28)23(2)15-25(33(5,29)30)14-21(27)26(23)18-10-19(31-3)12-20(11-18)32-4/h6-12H,13-15H2,1-5H3,(H,24,28).
What are the key properties of 1-(3,5-dimethoxyphenyl)-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
1-(3,5-dimethoxyphenyl)-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 475.57 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 46275906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).