N'-butan-2-yl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide

C11H17N3O4S — CID 108505526

IUPACN'-butan-2-yl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide
SMILESCCC(C)NC(=O)C(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C11H17N3O4S/c1-3-7(2)13-10(17)9(16)12-4-5-14-8(15)6-19-11(14)18/h7H,3-6H2,1-2H3,(H,12,16)(H,13,17)
InChIKeyAEDXCOZBUJATMV-UHFFFAOYSA-N
MW287.34 g/mol
LogP-0.29
Rot. Bonds5

About N'-butan-2-yl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide

N'-butan-2-yl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide (PubChem CID 108505526) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is N'-butan-2-yl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-butan-2-yl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide
PubChem CID108505526
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC NameN'-butan-2-yl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide
SMILESCCC(C)NC(=O)C(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C11H17N3O4S/c1-3-7(2)13-10(17)9(16)12-4-5-14-8(15)6-19-11(14)18/h7H,3-6H2,1-2H3,(H,12,16)(H,13,17)
InChIKeyAEDXCOZBUJATMV-UHFFFAOYSA-N
XLogP-0.29
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-(2,4,4-trimethylpentan-2-yl)oxamide
CID 108526310
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-(4-ethylphenyl)oxamide
CID 108522361
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-(1,2,4-triazol-4-yl)oxamide
CID 108519241
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-morpholin-4-yl-2-oxoacetamide
CID 108509775
N'-[4-(diethylamino)phenyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide
CID 108530630
2-[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanyl-N-ethylacetamide
CID 167261153
(2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide
CID 9430933
2-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 63679671
(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide
CID 9249150
N'-[(4-chlorophenyl)methyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide
CID 108507812
methyl 4-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate
CID 108528193
N'-(2,6-difluorophenyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide
CID 108522144

Frequently Asked Questions

What is the IUPAC name of N'-butan-2-yl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide?
The IUPAC name of N'-butan-2-yl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide (CID 108505526) is N'-butan-2-yl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide.
What is the SMILES notation for N'-butan-2-yl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide?
The canonical SMILES for N'-butan-2-yl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide is CCC(C)NC(=O)C(=O)NCCN1C(=O)CSC1=O.
What is the InChIKey of N'-butan-2-yl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide?
The InChIKey is AEDXCOZBUJATMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-3-7(2)13-10(17)9(16)12-4-5-14-8(15)6-19-11(14)18/h7H,3-6H2,1-2H3,(H,12,16)(H,13,17).
What are the key properties of N'-butan-2-yl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide?
N'-butan-2-yl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide has a molecular weight of 287.34 g/mol, XLogP of -0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butan-2-yl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide is sourced from PubChem (CID 108505526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).