2-[[[methyl(pentan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C12H19N3O3S — CID 66379968

IUPAC2-[[[methyl(pentan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCC(C)N(C)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H19N3O3S/c1-4-5-8(2)15(3)12(18)13-6-10-14-9(7-19-10)11(16)17/h7-8H,4-6H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyLQDAYKUIYOOBHY-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.17
Rot. Bonds6

About 2-[[[methyl(pentan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[methyl(pentan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66379968) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[[[methyl(pentan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[methyl(pentan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66379968
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[[[methyl(pentan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCC(C)N(C)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H19N3O3S/c1-4-5-8(2)15(3)12(18)13-6-10-14-9(7-19-10)11(16)17/h7-8H,4-6H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyLQDAYKUIYOOBHY-UHFFFAOYSA-N
XLogP2.17
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(pentan-2-ylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 107886516
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
2-[[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 79376567
2-[[[2-hydroxyethyl(propyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381131
2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380846
2-[[(4-amino-2-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 80544917
2-[methyl(pentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid
CID 80568901
2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380184
2-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380325
2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381341
2-[[bis(2-methoxyethyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380743

Frequently Asked Questions

What is the IUPAC name of 2-[[[methyl(pentan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[methyl(pentan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66379968) is 2-[[[methyl(pentan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[methyl(pentan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[methyl(pentan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is CCCC(C)N(C)C(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[[methyl(pentan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LQDAYKUIYOOBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-4-5-8(2)15(3)12(18)13-6-10-14-9(7-19-10)11(16)17/h7-8H,4-6H2,1-3H3,(H,13,18)(H,16,17).
What are the key properties of 2-[[[methyl(pentan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[methyl(pentan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 285.37 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[methyl(pentan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66379968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).