2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid

C13H21N3O3S — CID 66380184

IUPAC2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(CC)C(C)NC(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H21N3O3S/c1-4-9(5-2)8(3)15-13(19)14-6-11-16-10(7-20-11)12(17)18/h7-9H,4-6H2,1-3H3,(H,17,18)(H2,14,15,19)
InChIKeyPQXXFOJHIQTBRS-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.47
Rot. Bonds7

About 2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid

2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66380184) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66380184
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(CC)C(C)NC(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H21N3O3S/c1-4-9(5-2)8(3)15-13(19)14-6-11-16-10(7-20-11)12(17)18/h7-9H,4-6H2,1-3H3,(H,17,18)(H2,14,15,19)
InChIKeyPQXXFOJHIQTBRS-UHFFFAOYSA-N
XLogP2.47
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106346510
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
2-[(1-phenylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379173
2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
2-[(1-thiophen-2-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381318
2-[(1-cyclopropylbutan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380956
2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372749
2-[(2-methoxypropylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 102699579
2-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380325
2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380846
2-[(hexylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66378622
2-[(3-methylpentan-3-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 106330610

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid (CID 66380184) is 2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid is CCC(CC)C(C)NC(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PQXXFOJHIQTBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-4-9(5-2)8(3)15-13(19)14-6-11-16-10(7-20-11)12(17)18/h7-9H,4-6H2,1-3H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 299.40 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66380184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).