5-acetyl-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-4-carboxylic acid

C13H18N2O5S — CID 106698166

IUPAC5-acetyl-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(N2CC(CO)OC(C)(C)C2)nc1C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-7(17)10-9(11(18)19)14-12(21-10)15-4-8(5-16)20-13(2,3)6-15/h8,16H,4-6H2,1-3H3,(H,18,19)
InChIKeyRHKVTJRWVFJOKD-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.02
Rot. Bonds4

About 5-acetyl-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-4-carboxylic acid

5-acetyl-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 106698166) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 5-acetyl-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID106698166
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name5-acetyl-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(N2CC(CO)OC(C)(C)C2)nc1C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-7(17)10-9(11(18)19)14-12(21-10)15-4-8(5-16)20-13(2,3)6-15/h8,16H,4-6H2,1-3H3,(H,18,19)
InChIKeyRHKVTJRWVFJOKD-UHFFFAOYSA-N
XLogP1.02
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-chloro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylate
CID 114777939
5-acetyl-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697125
5-acetyl-2-(3,4-dimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697550
5-acetyl-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697602
2-amino-2-[2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazol-4-yl]acetic acid
CID 114782631
5-acetyl-2-(4-propylpiperidin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697493
2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyridine-3-carboxylic acid
CID 114777180
1-[3-chloro-4-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]phenyl]ethanone
CID 114777207
3-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyridine-4-carboxylic acid
CID 105382742
3-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzoic acid
CID 114777174
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-acetyl-1,3-thiazole-4-carboxylic acid
CID 106698177
methyl 5-acetyl-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 106697647

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-4-carboxylic acid (CID 106698166) is 5-acetyl-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(N2CC(CO)OC(C)(C)C2)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RHKVTJRWVFJOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-7(17)10-9(11(18)19)14-12(21-10)15-4-8(5-16)20-13(2,3)6-15/h8,16H,4-6H2,1-3H3,(H,18,19).
What are the key properties of 5-acetyl-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 314.36 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106698166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).