3,3-dimethyl-4-(3-phenyl-2-sulfanylpropanoyl)piperazin-2-one

C15H20N2O2S — CID 107029793

IUPAC3,3-dimethyl-4-(3-phenyl-2-sulfanylpropanoyl)piperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)C(S)Cc1ccccc1
InChIInChI=1S/C15H20N2O2S/c1-15(2)14(19)16-8-9-17(15)13(18)12(20)10-11-6-4-3-5-7-11/h3-7,12,20H,8-10H2,1-2H3,(H,16,19)
InChIKeyGBFJJABKPRXXSI-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.26
Rot. Bonds3

About 3,3-dimethyl-4-(3-phenyl-2-sulfanylpropanoyl)piperazin-2-one

3,3-dimethyl-4-(3-phenyl-2-sulfanylpropanoyl)piperazin-2-one (PubChem CID 107029793) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3,3-dimethyl-4-(3-phenyl-2-sulfanylpropanoyl)piperazin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-(3-phenyl-2-sulfanylpropanoyl)piperazin-2-one
PubChem CID107029793
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name3,3-dimethyl-4-(3-phenyl-2-sulfanylpropanoyl)piperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)C(S)Cc1ccccc1
InChIInChI=1S/C15H20N2O2S/c1-15(2)14(19)16-8-9-17(15)13(18)12(20)10-11-6-4-3-5-7-11/h3-7,12,20H,8-10H2,1-2H3,(H,16,19)
InChIKeyGBFJJABKPRXXSI-UHFFFAOYSA-N
XLogP1.26
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-4-(3-phenyl-2-sulfanylpropanoyl)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

3,3-dimethyl-4-(2-phenylacetyl)piperazin-2-one
CID 16863839
benzyl (3S)-3-amino-4-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-oxobutanoate
CID 114274809
4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,3-dimethylpiperazin-2-one
CID 63607920
4-(4-benzylbenzoyl)-3,3-dimethylpiperazin-2-one
CID 16863809
2,2-dimethyl-3-oxo-N-phenylpiperazine-1-carboxamide
CID 53017589
4-[(4S)-4-amino-4-phenylbutanoyl]-3,3-dimethylpiperazin-2-one
CID 124555736
3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one
CID 82511771
4-(3-phenyl-2-sulfanylpropanoyl)-1,4-diazepan-2-one
CID 107031205
4-(2-chlorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63362538
4-[(2S)-2-amino-4-methylpentanoyl]-3,3-dimethylpiperazin-2-one
CID 63607228
4-(3-amino-2-methylbutanoyl)-3,3-dimethylpiperazin-2-one;hydrochloride
CID 120500452
4-[2-(4-hydroxyphenyl)acetyl]-3,3-dimethylpiperazin-2-one
CID 63608438

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(3-phenyl-2-sulfanylpropanoyl)piperazin-2-one?
The IUPAC name of 3,3-dimethyl-4-(3-phenyl-2-sulfanylpropanoyl)piperazin-2-one (CID 107029793) is 3,3-dimethyl-4-(3-phenyl-2-sulfanylpropanoyl)piperazin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-(3-phenyl-2-sulfanylpropanoyl)piperazin-2-one?
The canonical SMILES for 3,3-dimethyl-4-(3-phenyl-2-sulfanylpropanoyl)piperazin-2-one is CC1(C)C(=O)NCCN1C(=O)C(S)Cc1ccccc1.
What is the InChIKey of 3,3-dimethyl-4-(3-phenyl-2-sulfanylpropanoyl)piperazin-2-one?
The InChIKey is GBFJJABKPRXXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-15(2)14(19)16-8-9-17(15)13(18)12(20)10-11-6-4-3-5-7-11/h3-7,12,20H,8-10H2,1-2H3,(H,16,19).
What are the key properties of 3,3-dimethyl-4-(3-phenyl-2-sulfanylpropanoyl)piperazin-2-one?
3,3-dimethyl-4-(3-phenyl-2-sulfanylpropanoyl)piperazin-2-one has a molecular weight of 292.40 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(3-phenyl-2-sulfanylpropanoyl)piperazin-2-one is sourced from PubChem (CID 107029793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).