4-ethyl-N-[4-methylsulfanyl-1-oxo-1-[N-(2-oxoethyl)anilino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide

C20H26N4O5S — CID 21244572

IUPAC4-ethyl-N-[4-methylsulfanyl-1-oxo-1-[N-(2-oxoethyl)anilino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NC(CCSC)C(=O)N(CC=O)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C20H26N4O5S/c1-3-22-10-11-24(19(28)18(22)27)20(29)21-16(9-14-30-2)17(26)23(12-13-25)15-7-5-4-6-8-15/h4-8,13,16H,3,9-12,14H2,1-2H3,(H,21,29)
InChIKeyLLLNBHQMGLRXAK-UHFFFAOYSA-N
MW434.52 g/mol
LogP0.74
Rot. Bonds9

About 4-ethyl-N-[4-methylsulfanyl-1-oxo-1-[N-(2-oxoethyl)anilino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide

4-ethyl-N-[4-methylsulfanyl-1-oxo-1-[N-(2-oxoethyl)anilino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide (PubChem CID 21244572) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is 4-ethyl-N-[4-methylsulfanyl-1-oxo-1-[N-(2-oxoethyl)anilino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[4-methylsulfanyl-1-oxo-1-[N-(2-oxoethyl)anilino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide
PubChem CID21244572
Molecular FormulaC20H26N4O5S
Molecular Weight434.52 g/mol
Exact Mass434.16
IUPAC Name4-ethyl-N-[4-methylsulfanyl-1-oxo-1-[N-(2-oxoethyl)anilino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NC(CCSC)C(=O)N(CC=O)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C20H26N4O5S/c1-3-22-10-11-24(19(28)18(22)27)20(29)21-16(9-14-30-2)17(26)23(12-13-25)15-7-5-4-6-8-15/h4-8,13,16H,3,9-12,14H2,1-2H3,(H,21,29)
InChIKeyLLLNBHQMGLRXAK-UHFFFAOYSA-N
XLogP0.74
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[4-methylsulfanyl-1-oxo-1-[N-(2-oxoethyl)anilino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide?
The IUPAC name of 4-ethyl-N-[4-methylsulfanyl-1-oxo-1-[N-(2-oxoethyl)anilino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide (CID 21244572) is 4-ethyl-N-[4-methylsulfanyl-1-oxo-1-[N-(2-oxoethyl)anilino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide.
What is the SMILES notation for 4-ethyl-N-[4-methylsulfanyl-1-oxo-1-[N-(2-oxoethyl)anilino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide?
The canonical SMILES for 4-ethyl-N-[4-methylsulfanyl-1-oxo-1-[N-(2-oxoethyl)anilino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide is CCN1CCN(C(=O)NC(CCSC)C(=O)N(CC=O)c2ccccc2)C(=O)C1=O.
What is the InChIKey of 4-ethyl-N-[4-methylsulfanyl-1-oxo-1-[N-(2-oxoethyl)anilino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide?
The InChIKey is LLLNBHQMGLRXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5S/c1-3-22-10-11-24(19(28)18(22)27)20(29)21-16(9-14-30-2)17(26)23(12-13-25)15-7-5-4-6-8-15/h4-8,13,16H,3,9-12,14H2,1-2H3,(H,21,29).
What are the key properties of 4-ethyl-N-[4-methylsulfanyl-1-oxo-1-[N-(2-oxoethyl)anilino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide?
4-ethyl-N-[4-methylsulfanyl-1-oxo-1-[N-(2-oxoethyl)anilino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 0.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[4-methylsulfanyl-1-oxo-1-[N-(2-oxoethyl)anilino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 21244572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).