methyl 2-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazol-4-yl]acetate

C13H19N3O2S — CID 80575431

IUPACmethyl 2-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC2CN3CCC2CC3)n1
InChIInChI=1S/C13H19N3O2S/c1-18-12(17)6-10-8-19-13(14-10)15-11-7-16-4-2-9(11)3-5-16/h8-9,11H,2-7H2,1H3,(H,14,15)
InChIKeyHHPRISPZPCYFMY-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.36
Rot. Bonds4

About methyl 2-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazol-4-yl]acetate

methyl 2-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 80575431) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 2-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazol-4-yl]acetate
PubChem CID80575431
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Namemethyl 2-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC2CN3CCC2CC3)n1
InChIInChI=1S/C13H19N3O2S/c1-18-12(17)6-10-8-19-13(14-10)15-11-7-16-4-2-9(11)3-5-16/h8-9,11H,2-7H2,1H3,(H,14,15)
InChIKeyHHPRISPZPCYFMY-UHFFFAOYSA-N
XLogP1.36
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazole-4-carboxylate
CID 113306641
methyl 2-[2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]acetate
CID 80574702
methyl 2-[2-(cyclopropylmethylamino)-1,3-thiazol-4-yl]acetate
CID 80575405
methyl 2-[2-[(1-methylpyrrolidine-3-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 54938697
methyl 2-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazol-4-yl]acetate
CID 80576298
methyl 2-[2-(1-cyclopropylethylamino)-1,3-thiazol-4-yl]acetate
CID 80574502
methyl 2-[2-(cyclopropylcarbamoylamino)-1,3-thiazol-4-yl]acetate
CID 47197345
methyl 2-[2-(azepan-1-ylsulfonylamino)-1,3-thiazol-4-yl]acetate
CID 43624502
methyl 2-[2-[(2,6-dioxopiperidin-3-yl)amino]-1,3-thiazol-4-yl]acetate
CID 80576355
methyl 2-[2-(bicyclo[3.1.0]hexane-6-carbonylamino)-1,3-thiazol-4-yl]acetate
CID 79600201
methyl 2-[2-(cyclopent-3-ene-1-carbonylamino)-1,3-thiazol-4-yl]acetate
CID 64766673
methyl 2-[2-(3-methylpyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574515

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazol-4-yl]acetate (CID 80575431) is methyl 2-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(NC2CN3CCC2CC3)n1.
What is the InChIKey of methyl 2-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is HHPRISPZPCYFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-18-12(17)6-10-8-19-13(14-10)15-11-7-16-4-2-9(11)3-5-16/h8-9,11H,2-7H2,1H3,(H,14,15).
What are the key properties of methyl 2-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazol-4-yl]acetate?
methyl 2-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 281.38 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 80575431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).