methyl 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate

C12H16N2O2S — CID 115423873

IUPACmethyl 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CC3CCC2C3)sc1C
InChIInChI=1S/C12H16N2O2S/c1-7-10(11(15)16-2)13-12(17-7)14-6-8-3-4-9(14)5-8/h8-9H,3-6H2,1-2H3
InChIKeyPXLOHOIRTJHSCA-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.23
Rot. Bonds2

About methyl 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate

methyl 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 115423873) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is methyl 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID115423873
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Namemethyl 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CC3CCC2C3)sc1C
InChIInChI=1S/C12H16N2O2S/c1-7-10(11(15)16-2)13-12(17-7)14-6-8-3-4-9(14)5-8/h8-9H,3-6H2,1-2H3
InChIKeyPXLOHOIRTJHSCA-UHFFFAOYSA-N
XLogP2.23
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-methyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazole-4-carboxylate
CID 115424829
methyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 82751409
methyl 2-(2-ethylpiperidin-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306720
methyl 5-methyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 115424355
methyl 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
CID 115424762
methyl 2-(5-ethyl-2-methylmorpholin-4-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 115424074
2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
CID 107509029
methyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridazine-3-carboxylate
CID 133269783
methyl 2-(4-ethylazepan-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113307228
methyl 2-(3-ethyl-4-methylpiperazin-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 115424528
methyl 5-methyl-2-(2-methylcyclopropyl)-1,3-thiazole-4-carboxylate
CID 115422925
1-(4-methoxycarbonyl-5-methyl-1,3-thiazol-2-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052571

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate (CID 115423873) is methyl 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N2CC3CCC2C3)sc1C.
What is the InChIKey of methyl 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is PXLOHOIRTJHSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-7-10(11(15)16-2)13-12(17-7)14-6-8-3-4-9(14)5-8/h8-9H,3-6H2,1-2H3.
What are the key properties of methyl 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 252.34 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115423873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).