4-cyclobutyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid

C13H18N2O3S — CID 82226657

IUPAC4-cyclobutyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)CC(=O)Nc1nc(C2CCC2)c(C(=O)O)s1
InChIInChI=1S/C13H18N2O3S/c1-7(2)6-9(16)14-13-15-10(8-4-3-5-8)11(19-13)12(17)18/h7-8H,3-6H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyKGMPBAPPTUZNNJ-UHFFFAOYSA-N
MW282.36 g/mol
LogP3.09
Rot. Bonds5

About 4-cyclobutyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid

4-cyclobutyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid (PubChem CID 82226657) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 4-cyclobutyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-cyclobutyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid
PubChem CID82226657
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name4-cyclobutyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)CC(=O)Nc1nc(C2CCC2)c(C(=O)O)s1
InChIInChI=1S/C13H18N2O3S/c1-7(2)6-9(16)14-13-15-10(8-4-3-5-8)11(19-13)12(17)18/h7-8H,3-6H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyKGMPBAPPTUZNNJ-UHFFFAOYSA-N
XLogP3.09
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid
CID 28803672
4-cyclopropyl-2-[(2-phenoxyacetyl)amino]-1,3-thiazole-5-carboxylic acid
CID 94970372
4-cyclohexyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82226726
4-cyclopropyl-2-(oxolane-2-carbonylamino)-1,3-thiazole-5-carboxylic acid
CID 82226488
2-chloro-4-cyclobutyl-1,3-thiazole-5-carboxylic acid
CID 105471885
4-cyclopropyl-2-[(4-fluorobenzoyl)amino]-1,3-thiazole-5-carboxylic acid
CID 94970365
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-3-methylbutanamide
CID 31288202
4-cyclopropyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxylic acid
CID 82226493
4-cyclopropyl-2-[cyclopropyl(2-methylpropyl)amino]-1,3-thiazole-5-carboxylic acid
CID 63915648
N-(5-amino-4-cyclohexyl-1,3-thiazol-2-yl)butanamide
CID 82342658
3-amino-N-[4-cyclopropyl-5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]butanamide;hydrochloride
CID 119771523
1-[2-[2-(3-methylbutanoylamino)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 23968193

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-cyclobutyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid (CID 82226657) is 4-cyclobutyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-cyclobutyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-cyclobutyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid is CC(C)CC(=O)Nc1nc(C2CCC2)c(C(=O)O)s1.
What is the InChIKey of 4-cyclobutyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid?
The InChIKey is KGMPBAPPTUZNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-7(2)6-9(16)14-13-15-10(8-4-3-5-8)11(19-13)12(17)18/h7-8H,3-6H2,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 4-cyclobutyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid?
4-cyclobutyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82226657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).