2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid

C12H19N3O3S — CID 66372749

IUPAC2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)C(C)NC(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H19N3O3S/c1-7(2)8(3)14-12(18)13-5-4-10-15-9(6-19-10)11(16)17/h6-8H,4-5H2,1-3H3,(H,16,17)(H2,13,14,18)
InChIKeyGUZPJDDRMJQTJG-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.73
Rot. Bonds6

About 2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66372749) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66372749
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)C(C)NC(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H19N3O3S/c1-7(2)8(3)14-12(18)13-5-4-10-15-9(6-19-10)11(16)17/h6-8H,4-5H2,1-3H3,(H,16,17)(H2,13,14,18)
InChIKeyGUZPJDDRMJQTJG-UHFFFAOYSA-N
XLogP1.73
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(5-methylhexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372628
1-[(2R)-3-methylbutan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 94151930
2-[2-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373012
2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380184
2-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374035
2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373322
2-[2-(2-methylpropoxycarbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373321
2-[2-[(4-methylphenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372558
2-[2-[(2,2-dimethylcyclopropyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372807
2-[2-(2-methylbut-3-yn-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373777
2-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 106294835
2-[2-[2-(azetidin-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 116678321

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66372749) is 2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is CC(C)C(C)NC(=O)NCCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GUZPJDDRMJQTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-7(2)8(3)14-12(18)13-5-4-10-15-9(6-19-10)11(16)17/h6-8H,4-5H2,1-3H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 285.37 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66372749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).