5-methyl-1-(4-methylphenyl)-4-(3-methylsulfonylpropanoyl)piperazin-2-one

C16H22N2O4S — CID 70759970

IUPAC5-methyl-1-(4-methylphenyl)-4-(3-methylsulfonylpropanoyl)piperazin-2-one
SMILESCc1ccc(N2CC(C)N(C(=O)CCS(C)(=O)=O)CC2=O)cc1
InChIInChI=1S/C16H22N2O4S/c1-12-4-6-14(7-5-12)18-10-13(2)17(11-16(18)20)15(19)8-9-23(3,21)22/h4-7,13H,8-11H2,1-3H3
InChIKeyNJZQNZBYXUOTLW-UHFFFAOYSA-N
MW338.43 g/mol
LogP0.99
Rot. Bonds4

About 5-methyl-1-(4-methylphenyl)-4-(3-methylsulfonylpropanoyl)piperazin-2-one

5-methyl-1-(4-methylphenyl)-4-(3-methylsulfonylpropanoyl)piperazin-2-one (PubChem CID 70759970) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 5-methyl-1-(4-methylphenyl)-4-(3-methylsulfonylpropanoyl)piperazin-2-one.

Molecular Properties

Compound Name5-methyl-1-(4-methylphenyl)-4-(3-methylsulfonylpropanoyl)piperazin-2-one
PubChem CID70759970
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name5-methyl-1-(4-methylphenyl)-4-(3-methylsulfonylpropanoyl)piperazin-2-one
SMILESCc1ccc(N2CC(C)N(C(=O)CCS(C)(=O)=O)CC2=O)cc1
InChIInChI=1S/C16H22N2O4S/c1-12-4-6-14(7-5-12)18-10-13(2)17(11-16(18)20)15(19)8-9-23(3,21)22/h4-7,13H,8-11H2,1-3H3
InChIKeyNJZQNZBYXUOTLW-UHFFFAOYSA-N
XLogP0.99
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-1-(4-methylphenyl)-4-[3-(1-methylpiperidin-4-yl)propanoyl]piperazin-2-one
CID 70767280
(5S)-5-methyl-1-(4-methylphenyl)-4-(2-propylsulfanylacetyl)piperazin-2-one
CID 96580243
(5S)-5-methyl-1-(4-methylphenyl)-4-[4-(2-oxopiperidin-1-yl)butanoyl]piperazin-2-one
CID 96578839
(5S)-4-(cyclopropanecarbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96576154
5-methyl-1-(4-methylphenyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]piperazin-2-one
CID 70759783
(5R)-4-[2-(3-hydroxyphenyl)acetyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96580506
4-(cyclopentanecarbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 70743002
(5R)-5-methyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-(4-methylphenyl)piperazin-2-one
CID 96579575
1-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]-4-phenylbutane-1,2-dione
CID 70725997
(5S)-4-(2-acetylbenzoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96577871
(5S)-5-methyl-1-(4-methylphenyl)-4-(3-oxo-3-pyrrolidin-1-ylpropyl)piperazin-2-one
CID 97146765
(5S)-4-[2-(difluoromethoxy)benzoyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96575172

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-methylphenyl)-4-(3-methylsulfonylpropanoyl)piperazin-2-one?
The IUPAC name of 5-methyl-1-(4-methylphenyl)-4-(3-methylsulfonylpropanoyl)piperazin-2-one (CID 70759970) is 5-methyl-1-(4-methylphenyl)-4-(3-methylsulfonylpropanoyl)piperazin-2-one.
What is the SMILES notation for 5-methyl-1-(4-methylphenyl)-4-(3-methylsulfonylpropanoyl)piperazin-2-one?
The canonical SMILES for 5-methyl-1-(4-methylphenyl)-4-(3-methylsulfonylpropanoyl)piperazin-2-one is Cc1ccc(N2CC(C)N(C(=O)CCS(C)(=O)=O)CC2=O)cc1.
What is the InChIKey of 5-methyl-1-(4-methylphenyl)-4-(3-methylsulfonylpropanoyl)piperazin-2-one?
The InChIKey is NJZQNZBYXUOTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-12-4-6-14(7-5-12)18-10-13(2)17(11-16(18)20)15(19)8-9-23(3,21)22/h4-7,13H,8-11H2,1-3H3.
What are the key properties of 5-methyl-1-(4-methylphenyl)-4-(3-methylsulfonylpropanoyl)piperazin-2-one?
5-methyl-1-(4-methylphenyl)-4-(3-methylsulfonylpropanoyl)piperazin-2-one has a molecular weight of 338.43 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-methylphenyl)-4-(3-methylsulfonylpropanoyl)piperazin-2-one is sourced from PubChem (CID 70759970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).