4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-2-one

C14H18N2O2S — CID 31095104

IUPAC4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-2-one
SMILESCc1cccc(CSCC(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C14H18N2O2S/c1-11-3-2-4-12(7-11)9-19-10-14(18)16-6-5-15-13(17)8-16/h2-4,7H,5-6,8-10H2,1H3,(H,15,17)
InChIKeyAHITVGFDHYNQRO-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.19
Rot. Bonds4

About 4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-2-one

4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-2-one (PubChem CID 31095104) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-2-one
PubChem CID31095104
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-2-one
SMILESCc1cccc(CSCC(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C14H18N2O2S/c1-11-3-2-4-12(7-11)9-19-10-14(18)16-6-5-15-13(17)8-16/h2-4,7H,5-6,8-10H2,1H3,(H,15,17)
InChIKeyAHITVGFDHYNQRO-UHFFFAOYSA-N
XLogP1.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(3-methylphenyl)acetyl]piperazin-2-one
CID 55126787
1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 60634792
1-(2-benzylsulfanylacetyl)-1,4-diazepan-5-one
CID 55154739
1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
CID 63032493
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 134021902
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 32520597
4-(2,5-dimethylbenzoyl)piperazin-2-one
CID 31096061
4-(2-benzylsulfanylacetyl)piperazine-2,6-dione
CID 66082954
4-(2-tert-butylsulfanylacetyl)piperazin-2-one
CID 35795928
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 25472870
4-(2-amino-5-methylbenzoyl)piperazin-2-one
CID 62510710
4-[2-(3-methylphenyl)-2-oxoethyl]piperazin-2-one
CID 62052117

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-2-one?
The IUPAC name of 4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-2-one (CID 31095104) is 4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-2-one.
What is the SMILES notation for 4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-2-one?
The canonical SMILES for 4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-2-one is Cc1cccc(CSCC(=O)N2CCNC(=O)C2)c1.
What is the InChIKey of 4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-2-one?
The InChIKey is AHITVGFDHYNQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-11-3-2-4-12(7-11)9-19-10-14(18)16-6-5-15-13(17)8-16/h2-4,7H,5-6,8-10H2,1H3,(H,15,17).
What are the key properties of 4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-2-one?
4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-2-one has a molecular weight of 278.38 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-2-one is sourced from PubChem (CID 31095104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).