N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxobutanamide

C9H12N2O2S — CID 21283676

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1nc(C)c(C)s1
InChIInChI=1S/C9H12N2O2S/c1-5(12)4-8(13)11-9-10-6(2)7(3)14-9/h4H2,1-3H3,(H,10,11,13)
InChIKeyDAVFIHSAWGXCGF-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.68
Rot. Bonds3

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxobutanamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxobutanamide (PubChem CID 21283676) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxobutanamide
PubChem CID21283676
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1nc(C)c(C)s1
InChIInChI=1S/C9H12N2O2S/c1-5(12)4-8(13)11-9-10-6(2)7(3)14-9/h4H2,1-3H3,(H,10,11,13)
InChIKeyDAVFIHSAWGXCGF-UHFFFAOYSA-N
XLogP1.68
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxobutanamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxobutanamide (CID 21283676) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxobutanamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxobutanamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxobutanamide is CC(=O)CC(=O)Nc1nc(C)c(C)s1.
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxobutanamide?
The InChIKey is DAVFIHSAWGXCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-5(12)4-8(13)11-9-10-6(2)7(3)14-9/h4H2,1-3H3,(H,10,11,13).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxobutanamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxobutanamide has a molecular weight of 212.27 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxobutanamide is sourced from PubChem (CID 21283676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).