4-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3-methylpiperazin-2-one

C16H22N2O2S — CID 63078512

IUPAC4-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3-methylpiperazin-2-one
SMILESCc1ccc(SCCC(=O)N2CCNC(=O)C2C)cc1C
InChIInChI=1S/C16H22N2O2S/c1-11-4-5-14(10-12(11)2)21-9-6-15(19)18-8-7-17-16(20)13(18)3/h4-5,10,13H,6-9H2,1-3H3,(H,17,20)
InChIKeyRYCKFEJAVDSVOW-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.13
Rot. Bonds4

About 4-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3-methylpiperazin-2-one

4-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3-methylpiperazin-2-one (PubChem CID 63078512) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3-methylpiperazin-2-one
PubChem CID63078512
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name4-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3-methylpiperazin-2-one
SMILESCc1ccc(SCCC(=O)N2CCNC(=O)C2C)cc1C
InChIInChI=1S/C16H22N2O2S/c1-11-4-5-14(10-12(11)2)21-9-6-15(19)18-8-7-17-16(20)13(18)3/h4-5,10,13H,6-9H2,1-3H3,(H,17,20)
InChIKeyRYCKFEJAVDSVOW-UHFFFAOYSA-N
XLogP2.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dimethylphenyl)sulfanyl-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119579457
3-ethyl-4-[3-(4-fluorophenyl)sulfanylpropanoyl]piperazin-2-one
CID 63600129
4-(3,4-dimethylbenzoyl)-3-methylpiperazin-2-one
CID 63373754
3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43393931
3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 114679790
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 8879248
(3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952395
1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119166
3-methyl-4-[3-(propan-2-ylamino)propanoyl]piperazin-2-one
CID 63607417
4-[3-(2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid
CID 119183130
3-methyl-4-[2-(4-methylphenoxy)acetyl]piperazin-2-one
CID 63078352
4-[3-(2-aminophenoxy)propanoyl]-3-methylpiperazin-2-one
CID 63595747

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3-methylpiperazin-2-one (CID 63078512) is 4-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3-methylpiperazin-2-one is Cc1ccc(SCCC(=O)N2CCNC(=O)C2C)cc1C.
What is the InChIKey of 4-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3-methylpiperazin-2-one?
The InChIKey is RYCKFEJAVDSVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-11-4-5-14(10-12(11)2)21-9-6-15(19)18-8-7-17-16(20)13(18)3/h4-5,10,13H,6-9H2,1-3H3,(H,17,20).
What are the key properties of 4-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3-methylpiperazin-2-one?
4-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3-methylpiperazin-2-one has a molecular weight of 306.43 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 63078512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).