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

C12H19N3O3S — CID 106330610

IUPAC2-[(3-methylpentan-3-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(C)(CC)NC(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H19N3O3S/c1-4-12(3,5-2)15-11(18)13-6-9-14-8(7-19-9)10(16)17/h7H,4-6H2,1-3H3,(H,16,17)(H2,13,15,18)
InChIKeyWRUBQPXIJWMNSB-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.22
Rot. Bonds6

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

2-[(3-methylpentan-3-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 106330610) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[(3-methylpentan-3-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-methylpentan-3-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID106330610
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[(3-methylpentan-3-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(C)(CC)NC(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H19N3O3S/c1-4-12(3,5-2)15-11(18)13-6-9-14-8(7-19-9)10(16)17/h7H,4-6H2,1-3H3,(H,16,17)(H2,13,15,18)
InChIKeyWRUBQPXIJWMNSB-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(3-methylpentan-3-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
2-[[(2-amino-2-methylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379345
2-[(hexylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66378622
2-[[[2-(ethylamino)-2-methylpropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378761
2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380184
2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 115909985
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379989
2-[[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 79376567
2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381434
2-[(2-methoxypropylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 102699579
2-[[(2-amino-2-phenylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380511

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylpentan-3-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(3-methylpentan-3-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid (CID 106330610) is 2-[(3-methylpentan-3-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(3-methylpentan-3-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(3-methylpentan-3-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid is CCC(C)(CC)NC(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(3-methylpentan-3-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WRUBQPXIJWMNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-4-12(3,5-2)15-11(18)13-6-9-14-8(7-19-9)10(16)17/h7H,4-6H2,1-3H3,(H,16,17)(H2,13,15,18).
What are the key properties of 2-[(3-methylpentan-3-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(3-methylpentan-3-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 285.37 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylpentan-3-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106330610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).