ethyl 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methyl-1,2-thiazole-4-carboxylate

C14H21N3O2S — CID 79375572

IUPACethyl 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methyl-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nsc1NC1CN2CCC1CC2
InChIInChI=1S/C14H21N3O2S/c1-3-19-14(18)12-9(2)16-20-13(12)15-11-8-17-6-4-10(11)5-7-17/h10-11,15H,3-8H2,1-2H3
InChIKeyJXOMAKRLCZIWSV-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.13
Rot. Bonds4

About ethyl 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methyl-1,2-thiazole-4-carboxylate

ethyl 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methyl-1,2-thiazole-4-carboxylate (PubChem CID 79375572) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is ethyl 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methyl-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methyl-1,2-thiazole-4-carboxylate
PubChem CID79375572
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Nameethyl 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methyl-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nsc1NC1CN2CCC1CC2
InChIInChI=1S/C14H21N3O2S/c1-3-19-14(18)12-9(2)16-20-13(12)15-11-8-17-6-4-10(11)5-7-17/h10-11,15H,3-8H2,1-2H3
InChIKeyJXOMAKRLCZIWSV-UHFFFAOYSA-N
XLogP2.13
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methyl-1,2-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 5-(2-bicyclo[2.2.1]heptanylamino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79364490
ethyl 5-(cyclohexylamino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79375806
ethyl 5-(cyclopropylmethylamino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79375895
3-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-cyclopropyl-1,2-thiazole-4-carboxamide
CID 103382582
ethyl 5-(cyclohexanecarbonylamino)-3-methyl-1,2-thiazole-4-carboxylate
CID 6470295
ethyl 3-methyl-5-[(4-methylmorpholin-2-yl)methylamino]-1,2-thiazole-4-carboxylate
CID 79363751
ethyl 3-amino-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,2-thiazole-4-carboxylate
CID 103383522
ethyl 5-(3,5-dimethylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79376443
5-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methylsulfanyl-1,2-thiazole-3,5-diamine
CID 103363654
ethyl 5-(4-ethylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79375573
ethyl 5-(3-ethoxypropylamino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79376446
ethyl 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 116697644

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methyl-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methyl-1,2-thiazole-4-carboxylate (CID 79375572) is ethyl 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methyl-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methyl-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methyl-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(C)nsc1NC1CN2CCC1CC2.
What is the InChIKey of ethyl 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methyl-1,2-thiazole-4-carboxylate?
The InChIKey is JXOMAKRLCZIWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-3-19-14(18)12-9(2)16-20-13(12)15-11-8-17-6-4-10(11)5-7-17/h10-11,15H,3-8H2,1-2H3.
What are the key properties of ethyl 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methyl-1,2-thiazole-4-carboxylate?
ethyl 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methyl-1,2-thiazole-4-carboxylate has a molecular weight of 295.41 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methyl-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 79375572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).