4-(2-benzylsulfanylacetyl)-3-ethylpiperazine-2,6-dione

C15H18N2O3S — CID 66068319

IUPAC4-(2-benzylsulfanylacetyl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C(=O)CSCc1ccccc1
InChIInChI=1S/C15H18N2O3S/c1-2-12-15(20)16-13(18)8-17(12)14(19)10-21-9-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,16,18,20)
InChIKeyIERVTWYERSPXIO-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.18
Rot. Bonds5

About 4-(2-benzylsulfanylacetyl)-3-ethylpiperazine-2,6-dione

4-(2-benzylsulfanylacetyl)-3-ethylpiperazine-2,6-dione (PubChem CID 66068319) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-(2-benzylsulfanylacetyl)-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(2-benzylsulfanylacetyl)-3-ethylpiperazine-2,6-dione
PubChem CID66068319
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name4-(2-benzylsulfanylacetyl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C(=O)CSCc1ccccc1
InChIInChI=1S/C15H18N2O3S/c1-2-12-15(20)16-13(18)8-17(12)14(19)10-21-9-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,16,18,20)
InChIKeyIERVTWYERSPXIO-UHFFFAOYSA-N
XLogP1.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4-[3-(2-hydroxyphenyl)propanoyl]piperazine-2,6-dione
CID 66069081
4-[(2R)-2-amino-3-phenylpropanoyl]-3-ethylpiperazine-2,6-dione
CID 79026795
4-(2-benzylsulfanylacetyl)piperazine-2,6-dione
CID 66082954
4-[3-(2-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione
CID 66067254
4-[2-(3-aminophenyl)acetyl]-3-ethylpiperazine-2,6-dione
CID 66067315
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid
CID 66067143
4-(2-chloroacetyl)-3-ethylpiperazine-2,6-dione
CID 66068113
4-(2-aminoacetyl)-3-ethylpiperazine-2,6-dione
CID 66069530
4-[2-(4-bromophenyl)acetyl]-3-ethylpiperazine-2,6-dione
CID 66067758
4-(2-amino-2-phenylacetyl)-3-ethylpiperazine-2,6-dione
CID 66069529
3-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide
CID 66069349
4-(2,3-dihydro-1H-indene-2-carbonyl)-3-ethylpiperazine-2,6-dione
CID 106893244

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzylsulfanylacetyl)-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-(2-benzylsulfanylacetyl)-3-ethylpiperazine-2,6-dione (CID 66068319) is 4-(2-benzylsulfanylacetyl)-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(2-benzylsulfanylacetyl)-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-(2-benzylsulfanylacetyl)-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1C(=O)CSCc1ccccc1.
What is the InChIKey of 4-(2-benzylsulfanylacetyl)-3-ethylpiperazine-2,6-dione?
The InChIKey is IERVTWYERSPXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-2-12-15(20)16-13(18)8-17(12)14(19)10-21-9-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,16,18,20).
What are the key properties of 4-(2-benzylsulfanylacetyl)-3-ethylpiperazine-2,6-dione?
4-(2-benzylsulfanylacetyl)-3-ethylpiperazine-2,6-dione has a molecular weight of 306.39 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylsulfanylacetyl)-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66068319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).