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

C12H17N3O2S — CID 113306641

IUPACmethyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NC2CN3CCC2CC3)n1
InChIInChI=1S/C12H17N3O2S/c1-17-11(16)10-7-18-12(14-10)13-9-6-15-4-2-8(9)3-5-15/h7-9H,2-6H2,1H3,(H,13,14)
InChIKeyZNUYBNAGRJCTQO-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.44
Rot. Bonds3

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

methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazole-4-carboxylate (PubChem CID 113306641) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazole-4-carboxylate
PubChem CID113306641
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Namemethyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NC2CN3CCC2CC3)n1
InChIInChI=1S/C12H17N3O2S/c1-17-11(16)10-7-18-12(14-10)13-9-6-15-4-2-8(9)3-5-15/h7-9H,2-6H2,1H3,(H,13,14)
InChIKeyZNUYBNAGRJCTQO-UHFFFAOYSA-N
XLogP1.44
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazole-4-carboxylate (CID 113306641) is methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NC2CN3CCC2CC3)n1.
What is the InChIKey of methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is ZNUYBNAGRJCTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-17-11(16)10-7-18-12(14-10)13-9-6-15-4-2-8(9)3-5-15/h7-9H,2-6H2,1H3,(H,13,14).
What are the key properties of methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazole-4-carboxylate?
methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 267.35 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 113306641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).