5-acetyl-2-(2,4,4-trimethylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid

C14H22N2O3S — CID 106697415

IUPAC5-acetyl-2-(2,4,4-trimethylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(NC(C)(C)CC(C)(C)C)nc1C(=O)O
InChIInChI=1S/C14H22N2O3S/c1-8(17)10-9(11(18)19)15-12(20-10)16-14(5,6)7-13(2,3)4/h7H2,1-6H3,(H,15,16)(H,18,19)
InChIKeyKJPXNXWQCLIROY-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.67
Rot. Bonds5

About 5-acetyl-2-(2,4,4-trimethylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid

5-acetyl-2-(2,4,4-trimethylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid (PubChem CID 106697415) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 5-acetyl-2-(2,4,4-trimethylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(2,4,4-trimethylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid
PubChem CID106697415
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name5-acetyl-2-(2,4,4-trimethylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(NC(C)(C)CC(C)(C)C)nc1C(=O)O
InChIInChI=1S/C14H22N2O3S/c1-8(17)10-9(11(18)19)15-12(20-10)16-14(5,6)7-13(2,3)4/h7H2,1-6H3,(H,15,16)(H,18,19)
InChIKeyKJPXNXWQCLIROY-UHFFFAOYSA-N
XLogP3.67
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-acetyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-4-carboxylic acid
CID 106697562
5-acetyl-2-(3-cyclopropylpropylamino)-1,3-thiazole-4-carboxylic acid
CID 106698141
5-acetyl-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid
CID 106697954
5-acetyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-4-carboxylic acid
CID 106697057
5-acetyl-2-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid
CID 106696786
5-acetyl-2-(3-methylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 106697199
5-acetyl-2-[(5-chlorothiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 106697783
5-acetyl-2-(2-pyrrolidin-1-ylpropylamino)-1,3-thiazole-4-carboxylic acid
CID 106697934
5-acetyl-2-(piperidin-1-ylamino)-1,3-thiazole-4-carboxylic acid
CID 106697979
5-acetyl-2-[(2-methylcyclohexyl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 106697130
2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 84761860
4-methyl-2-(2-methylbutan-2-ylamino)-1,3-thiazole-5-carboxylic acid
CID 80569513

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(2,4,4-trimethylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(2,4,4-trimethylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid (CID 106697415) is 5-acetyl-2-(2,4,4-trimethylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(2,4,4-trimethylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(2,4,4-trimethylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(NC(C)(C)CC(C)(C)C)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-(2,4,4-trimethylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is KJPXNXWQCLIROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-8(17)10-9(11(18)19)15-12(20-10)16-14(5,6)7-13(2,3)4/h7H2,1-6H3,(H,15,16)(H,18,19).
What are the key properties of 5-acetyl-2-(2,4,4-trimethylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-(2,4,4-trimethylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 298.41 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(2,4,4-trimethylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106697415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).