3-ethyl-1-methyl-4-[4-(pyridin-2-ylsulfanylmethyl)benzoyl]piperazin-2-one

C20H23N3O2S — CID 50948918

IUPAC3-ethyl-1-methyl-4-[4-(pyridin-2-ylsulfanylmethyl)benzoyl]piperazin-2-one
SMILESCCC1C(=O)N(C)CCN1C(=O)c1ccc(CSc2ccccn2)cc1
InChIInChI=1S/C20H23N3O2S/c1-3-17-20(25)22(2)12-13-23(17)19(24)16-9-7-15(8-10-16)14-26-18-6-4-5-11-21-18/h4-11,17H,3,12-14H2,1-2H3
InChIKeyGPXIUHUSKUPEDA-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.07
Rot. Bonds5

About 3-ethyl-1-methyl-4-[4-(pyridin-2-ylsulfanylmethyl)benzoyl]piperazin-2-one

3-ethyl-1-methyl-4-[4-(pyridin-2-ylsulfanylmethyl)benzoyl]piperazin-2-one (PubChem CID 50948918) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-ethyl-1-methyl-4-[4-(pyridin-2-ylsulfanylmethyl)benzoyl]piperazin-2-one.

Molecular Properties

Compound Name3-ethyl-1-methyl-4-[4-(pyridin-2-ylsulfanylmethyl)benzoyl]piperazin-2-one
PubChem CID50948918
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name3-ethyl-1-methyl-4-[4-(pyridin-2-ylsulfanylmethyl)benzoyl]piperazin-2-one
SMILESCCC1C(=O)N(C)CCN1C(=O)c1ccc(CSc2ccccn2)cc1
InChIInChI=1S/C20H23N3O2S/c1-3-17-20(25)22(2)12-13-23(17)19(24)16-9-7-15(8-10-16)14-26-18-6-4-5-11-21-18/h4-11,17H,3,12-14H2,1-2H3
InChIKeyGPXIUHUSKUPEDA-UHFFFAOYSA-N
XLogP3.07
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-ethyl-1-methyl-4-[4-(pyridin-2-ylsulfanylmethyl)benzoyl]piperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone
CID 70776071
[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone
CID 131936197
2-(1-benzoyl-4-methyl-3-oxopiperazin-2-yl)acetic acid
CID 110284310
3-butyl-1-methyl-4-[4-(phenoxymethyl)benzoyl]piperazin-2-one
CID 131941063
[4-(oxan-4-yl)piperazin-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone
CID 131913034
(2S,4S)-1-methyl-4-[[4-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]pyrrolidine-2-carboxylic acid
CID 118780572
3-ethyl-4-(7-hydroxy-1-benzothiophene-5-carbonyl)-1-methylpiperazin-2-one
CID 166245009
3-butyl-4-[4-(2-methoxyphenyl)benzoyl]-1-methylpiperazin-2-one
CID 131897843
(3S)-3-butyl-1-methyl-4-(quinoxaline-6-carbonyl)piperazin-2-one
CID 96571377
3-butyl-1-methyl-4-(3-pyrimidin-2-ylbenzoyl)piperazin-2-one
CID 118774662
2-ethyl-4-methyl-3-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
CID 46995702
N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-4-(pyridin-2-ylsulfanylmethyl)benzamide
CID 50969609

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-4-[4-(pyridin-2-ylsulfanylmethyl)benzoyl]piperazin-2-one?
The IUPAC name of 3-ethyl-1-methyl-4-[4-(pyridin-2-ylsulfanylmethyl)benzoyl]piperazin-2-one (CID 50948918) is 3-ethyl-1-methyl-4-[4-(pyridin-2-ylsulfanylmethyl)benzoyl]piperazin-2-one.
What is the SMILES notation for 3-ethyl-1-methyl-4-[4-(pyridin-2-ylsulfanylmethyl)benzoyl]piperazin-2-one?
The canonical SMILES for 3-ethyl-1-methyl-4-[4-(pyridin-2-ylsulfanylmethyl)benzoyl]piperazin-2-one is CCC1C(=O)N(C)CCN1C(=O)c1ccc(CSc2ccccn2)cc1.
What is the InChIKey of 3-ethyl-1-methyl-4-[4-(pyridin-2-ylsulfanylmethyl)benzoyl]piperazin-2-one?
The InChIKey is GPXIUHUSKUPEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-3-17-20(25)22(2)12-13-23(17)19(24)16-9-7-15(8-10-16)14-26-18-6-4-5-11-21-18/h4-11,17H,3,12-14H2,1-2H3.
What are the key properties of 3-ethyl-1-methyl-4-[4-(pyridin-2-ylsulfanylmethyl)benzoyl]piperazin-2-one?
3-ethyl-1-methyl-4-[4-(pyridin-2-ylsulfanylmethyl)benzoyl]piperazin-2-one has a molecular weight of 369.49 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-4-[4-(pyridin-2-ylsulfanylmethyl)benzoyl]piperazin-2-one is sourced from PubChem (CID 50948918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).