5-acetyl-2-[methyl(3-methylbutan-2-yl)amino]-1,3-thiazole-4-carboxylic acid

C12H18N2O3S — CID 106697062

IUPAC5-acetyl-2-[methyl(3-methylbutan-2-yl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(N(C)C(C)C(C)C)nc1C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-6(2)7(3)14(5)12-13-9(11(16)17)10(18-12)8(4)15/h6-7H,1-5H3,(H,16,17)
InChIKeyQGXOWIJMDBTKGA-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.52
Rot. Bonds5

About 5-acetyl-2-[methyl(3-methylbutan-2-yl)amino]-1,3-thiazole-4-carboxylic acid

5-acetyl-2-[methyl(3-methylbutan-2-yl)amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 106697062) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 5-acetyl-2-[methyl(3-methylbutan-2-yl)amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-[methyl(3-methylbutan-2-yl)amino]-1,3-thiazole-4-carboxylic acid
PubChem CID106697062
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name5-acetyl-2-[methyl(3-methylbutan-2-yl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(N(C)C(C)C(C)C)nc1C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-6(2)7(3)14(5)12-13-9(11(16)17)10(18-12)8(4)15/h6-7H,1-5H3,(H,16,17)
InChIKeyQGXOWIJMDBTKGA-UHFFFAOYSA-N
XLogP2.52
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-2-[methyl(3-methylbutan-2-yl)amino]-1,3-thiazole-4-carboxylic acid
CID 115423620
5-acetyl-2-[1-cyclopropylethyl(methyl)amino]-1,3-thiazole-4-carboxylic acid
CID 106697044
5-acetyl-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]-1,3-thiazole-4-carboxylic acid
CID 106697870
5-acetyl-2-[methyl(oxan-4-yl)amino]-1,3-thiazole-4-carboxylic acid
CID 106697069
5-acetyl-2-(4-methoxy-N-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 106697276
5-acetyl-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-4-carboxylic acid
CID 106697473
5-acetyl-2-(3-methoxy-N-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 106697183
5-acetyl-2-(1-aminopropan-2-yl)-1,3-thiazole-4-carboxylic acid
CID 107380159
5-acetyl-2-(2-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 106697895
5-acetyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid
CID 106697143
5-acetyl-2-(N-ethyl-3-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 106697115
5-acetyl-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid
CID 106697867

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[methyl(3-methylbutan-2-yl)amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-[methyl(3-methylbutan-2-yl)amino]-1,3-thiazole-4-carboxylic acid (CID 106697062) is 5-acetyl-2-[methyl(3-methylbutan-2-yl)amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-[methyl(3-methylbutan-2-yl)amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-[methyl(3-methylbutan-2-yl)amino]-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(N(C)C(C)C(C)C)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-[methyl(3-methylbutan-2-yl)amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is QGXOWIJMDBTKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-6(2)7(3)14(5)12-13-9(11(16)17)10(18-12)8(4)15/h6-7H,1-5H3,(H,16,17).
What are the key properties of 5-acetyl-2-[methyl(3-methylbutan-2-yl)amino]-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-[methyl(3-methylbutan-2-yl)amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 270.35 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[methyl(3-methylbutan-2-yl)amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106697062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).