(5S)-5-methyl-1-(4-methylphenyl)-4-(2-propylsulfanylacetyl)piperazin-2-one

C17H24N2O2S — CID 96580243

IUPAC(5S)-5-methyl-1-(4-methylphenyl)-4-(2-propylsulfanylacetyl)piperazin-2-one
SMILESCCCSCC(=O)N1CC(=O)N(c2ccc(C)cc2)C[C@@H]1C
InChIInChI=1S/C17H24N2O2S/c1-4-9-22-12-17(21)18-11-16(20)19(10-14(18)3)15-7-5-13(2)6-8-15/h5-8,14H,4,9-12H2,1-3H3/t14-/m0/s1
InChIKeyPRYRSQZQUGJEBJ-AWEZNQCLSA-N
MW320.46 g/mol
LogP2.70
Rot. Bonds5

About (5S)-5-methyl-1-(4-methylphenyl)-4-(2-propylsulfanylacetyl)piperazin-2-one

(5S)-5-methyl-1-(4-methylphenyl)-4-(2-propylsulfanylacetyl)piperazin-2-one (PubChem CID 96580243) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is (5S)-5-methyl-1-(4-methylphenyl)-4-(2-propylsulfanylacetyl)piperazin-2-one.

Molecular Properties

Compound Name(5S)-5-methyl-1-(4-methylphenyl)-4-(2-propylsulfanylacetyl)piperazin-2-one
PubChem CID96580243
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name(5S)-5-methyl-1-(4-methylphenyl)-4-(2-propylsulfanylacetyl)piperazin-2-one
SMILESCCCSCC(=O)N1CC(=O)N(c2ccc(C)cc2)C[C@@H]1C
InChIInChI=1S/C17H24N2O2S/c1-4-9-22-12-17(21)18-11-16(20)19(10-14(18)3)15-7-5-13(2)6-8-15/h5-8,14H,4,9-12H2,1-3H3/t14-/m0/s1
InChIKeyPRYRSQZQUGJEBJ-AWEZNQCLSA-N
XLogP2.70
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-1-(4-methylphenyl)-4-(3-methylsulfonylpropanoyl)piperazin-2-one
CID 70759970
(5S)-4-(cyclopropanecarbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96576154
(5R)-4-[2-(3-hydroxyphenyl)acetyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96580506
5-methyl-1-(4-methylphenyl)-4-[3-(1-methylpiperidin-4-yl)propanoyl]piperazin-2-one
CID 70767280
(5S)-5-methyl-1-(4-methylphenyl)-4-[4-(2-oxopiperidin-1-yl)butanoyl]piperazin-2-one
CID 96578839
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
5-methyl-1-(4-methylphenyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]piperazin-2-one
CID 70759783
(5S)-5-methyl-1-(4-methylphenyl)-4-(3-oxo-3-pyrrolidin-1-ylpropyl)piperazin-2-one
CID 97146765
(5R)-5-methyl-1-(4-methylphenyl)-4-(pyrazine-2-carbonyl)piperazin-2-one
CID 96582107

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-1-(4-methylphenyl)-4-(2-propylsulfanylacetyl)piperazin-2-one?
The IUPAC name of (5S)-5-methyl-1-(4-methylphenyl)-4-(2-propylsulfanylacetyl)piperazin-2-one (CID 96580243) is (5S)-5-methyl-1-(4-methylphenyl)-4-(2-propylsulfanylacetyl)piperazin-2-one.
What is the SMILES notation for (5S)-5-methyl-1-(4-methylphenyl)-4-(2-propylsulfanylacetyl)piperazin-2-one?
The canonical SMILES for (5S)-5-methyl-1-(4-methylphenyl)-4-(2-propylsulfanylacetyl)piperazin-2-one is CCCSCC(=O)N1CC(=O)N(c2ccc(C)cc2)C[C@@H]1C.
What is the InChIKey of (5S)-5-methyl-1-(4-methylphenyl)-4-(2-propylsulfanylacetyl)piperazin-2-one?
The InChIKey is PRYRSQZQUGJEBJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-4-9-22-12-17(21)18-11-16(20)19(10-14(18)3)15-7-5-13(2)6-8-15/h5-8,14H,4,9-12H2,1-3H3/t14-/m0/s1.
What are the key properties of (5S)-5-methyl-1-(4-methylphenyl)-4-(2-propylsulfanylacetyl)piperazin-2-one?
(5S)-5-methyl-1-(4-methylphenyl)-4-(2-propylsulfanylacetyl)piperazin-2-one has a molecular weight of 320.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-1-(4-methylphenyl)-4-(2-propylsulfanylacetyl)piperazin-2-one is sourced from PubChem (CID 96580243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).