5-acetyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylic acid

C14H18N2O3S — CID 106696419

IUPAC5-acetyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(C2CC3CCC(C2)N3C)nc1C(=O)O
InChIInChI=1S/C14H18N2O3S/c1-7(17)12-11(14(18)19)15-13(20-12)8-5-9-3-4-10(6-8)16(9)2/h8-10H,3-6H2,1-2H3,(H,18,19)
InChIKeyFQHWXTYRGVAKMO-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.38
Rot. Bonds3

About 5-acetyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylic acid

5-acetyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 106696419) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 5-acetyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID106696419
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name5-acetyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(C2CC3CCC(C2)N3C)nc1C(=O)O
InChIInChI=1S/C14H18N2O3S/c1-7(17)12-11(14(18)19)15-13(20-12)8-5-9-3-4-10(6-8)16(9)2/h8-10H,3-6H2,1-2H3,(H,18,19)
InChIKeyFQHWXTYRGVAKMO-UHFFFAOYSA-N
XLogP2.38
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylic acid (CID 106696419) is 5-acetyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(C2CC3CCC(C2)N3C)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is FQHWXTYRGVAKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-7(17)12-11(14(18)19)15-13(20-12)8-5-9-3-4-10(6-8)16(9)2/h8-10H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 5-acetyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 294.38 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106696419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).