1-azabicyclo[3.3.1]nonan-4-yl 2-bromo-1,3-thiazole-4-carboxylate

C12H15BrN2O2S — CID 87672901

IUPAC1-azabicyclo[3.3.1]nonan-4-yl 2-bromo-1,3-thiazole-4-carboxylate
SMILESO=C(OC1CCN2CCCC1C2)c1csc(Br)n1
InChIInChI=1S/C12H15BrN2O2S/c13-12-14-9(7-18-12)11(16)17-10-3-5-15-4-1-2-8(10)6-15/h7-8,10H,1-6H2
InChIKeyIHWIHYGGHMBZTO-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.55
Rot. Bonds2

About 1-azabicyclo[3.3.1]nonan-4-yl 2-bromo-1,3-thiazole-4-carboxylate

1-azabicyclo[3.3.1]nonan-4-yl 2-bromo-1,3-thiazole-4-carboxylate (PubChem CID 87672901) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 1-azabicyclo[3.3.1]nonan-4-yl 2-bromo-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[3.3.1]nonan-4-yl 2-bromo-1,3-thiazole-4-carboxylate
PubChem CID87672901
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name1-azabicyclo[3.3.1]nonan-4-yl 2-bromo-1,3-thiazole-4-carboxylate
SMILESO=C(OC1CCN2CCCC1C2)c1csc(Br)n1
InChIInChI=1S/C12H15BrN2O2S/c13-12-14-9(7-18-12)11(16)17-10-3-5-15-4-1-2-8(10)6-15/h7-8,10H,1-6H2
InChIKeyIHWIHYGGHMBZTO-UHFFFAOYSA-N
XLogP2.55
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[3.3.1]nonan-4-yl 2-bromo-1,3-thiazole-4-carboxylate?
The IUPAC name of 1-azabicyclo[3.3.1]nonan-4-yl 2-bromo-1,3-thiazole-4-carboxylate (CID 87672901) is 1-azabicyclo[3.3.1]nonan-4-yl 2-bromo-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 1-azabicyclo[3.3.1]nonan-4-yl 2-bromo-1,3-thiazole-4-carboxylate?
The canonical SMILES for 1-azabicyclo[3.3.1]nonan-4-yl 2-bromo-1,3-thiazole-4-carboxylate is O=C(OC1CCN2CCCC1C2)c1csc(Br)n1.
What is the InChIKey of 1-azabicyclo[3.3.1]nonan-4-yl 2-bromo-1,3-thiazole-4-carboxylate?
The InChIKey is IHWIHYGGHMBZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c13-12-14-9(7-18-12)11(16)17-10-3-5-15-4-1-2-8(10)6-15/h7-8,10H,1-6H2.
What are the key properties of 1-azabicyclo[3.3.1]nonan-4-yl 2-bromo-1,3-thiazole-4-carboxylate?
1-azabicyclo[3.3.1]nonan-4-yl 2-bromo-1,3-thiazole-4-carboxylate has a molecular weight of 331.24 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[3.3.1]nonan-4-yl 2-bromo-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 87672901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).