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

C24H31N3O6S — CID 53383092

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCOc1ccc(CN2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)Nc2c(C)cccc2C)cc1OC
InChIInChI=1S/C24H31N3O6S/c1-16-8-7-9-17(2)22(16)25-23(29)24(3)15-26(34(6,30)31)14-21(28)27(24)13-18-10-11-19(32-4)20(12-18)33-5/h7-12H,13-15H2,1-6H3,(H,25,29)
InChIKeyGCVGMQQNQXABLW-UHFFFAOYSA-N
MW489.59 g/mol
LogP2.32
Rot. Bonds7

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

1-[(3,4-dimethoxyphenyl)methyl]-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 53383092) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID53383092
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCOc1ccc(CN2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)Nc2c(C)cccc2C)cc1OC
InChIInChI=1S/C24H31N3O6S/c1-16-8-7-9-17(2)22(16)25-23(29)24(3)15-26(34(6,30)31)14-21(28)27(24)13-18-10-11-19(32-4)20(12-18)33-5/h7-12H,13-15H2,1-6H3,(H,25,29)
InChIKeyGCVGMQQNQXABLW-UHFFFAOYSA-N
XLogP2.32
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 53383298
(2S)-N-benzyl-1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722339
1-[(2,5-dimethoxyphenyl)methyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275942
N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275829
(2R)-N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722342
N-benzyl-1-[(4-chlorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275801
N-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275840
3-(3,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)propanamide
CID 19220644
N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 46247157
N-cyclooctyl-1-(3,4-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909268
(2S)-N-cyclooctyl-1-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92705624
(2R)-N-benzyl-1-[(2-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722336

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 53383092) is 1-[(3,4-dimethoxyphenyl)methyl]-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is COc1ccc(CN2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)Nc2c(C)cccc2C)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is GCVGMQQNQXABLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-16-8-7-9-17(2)22(16)25-23(29)24(3)15-26(34(6,30)31)14-21(28)27(24)13-18-10-11-19(32-4)20(12-18)33-5/h7-12H,13-15H2,1-6H3,(H,25,29).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
1-[(3,4-dimethoxyphenyl)methyl]-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 489.59 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 53383092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).