1-azabicyclo[2.2.2]octan-3-yl N-(5-phenyl-1,3-thiazol-4-yl)carbamate

C17H19N3O2S — CID 59291268

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-(5-phenyl-1,3-thiazol-4-yl)carbamate
SMILESO=C(Nc1ncsc1-c1ccccc1)OC1CN2CCC1CC2
InChIInChI=1S/C17H19N3O2S/c21-17(22-14-10-20-8-6-12(14)7-9-20)19-16-15(23-11-18-16)13-4-2-1-3-5-13/h1-5,11-12,14H,6-10H2,(H,19,21)
InChIKeyKKHPQZHACOGLHG-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.45
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-3-yl N-(5-phenyl-1,3-thiazol-4-yl)carbamate

1-azabicyclo[2.2.2]octan-3-yl N-(5-phenyl-1,3-thiazol-4-yl)carbamate (PubChem CID 59291268) has the molecular formula C17H19N3O2S and a molecular weight of 329.42 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-(5-phenyl-1,3-thiazol-4-yl)carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-(5-phenyl-1,3-thiazol-4-yl)carbamate
PubChem CID59291268
Molecular FormulaC17H19N3O2S
Molecular Weight329.42 g/mol
Exact Mass329.12
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-(5-phenyl-1,3-thiazol-4-yl)carbamate
SMILESO=C(Nc1ncsc1-c1ccccc1)OC1CN2CCC1CC2
InChIInChI=1S/C17H19N3O2S/c21-17(22-14-10-20-8-6-12(14)7-9-20)19-16-15(23-11-18-16)13-4-2-1-3-5-13/h1-5,11-12,14H,6-10H2,(H,19,21)
InChIKeyKKHPQZHACOGLHG-UHFFFAOYSA-N
XLogP3.45
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-(5-phenyl-1,3-thiazol-4-yl)carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-(5-phenyl-1,3-thiazol-4-yl)carbamate (CID 59291268) is 1-azabicyclo[2.2.2]octan-3-yl N-(5-phenyl-1,3-thiazol-4-yl)carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-(5-phenyl-1,3-thiazol-4-yl)carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-(5-phenyl-1,3-thiazol-4-yl)carbamate is O=C(Nc1ncsc1-c1ccccc1)OC1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-(5-phenyl-1,3-thiazol-4-yl)carbamate?
The InChIKey is KKHPQZHACOGLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c21-17(22-14-10-20-8-6-12(14)7-9-20)19-16-15(23-11-18-16)13-4-2-1-3-5-13/h1-5,11-12,14H,6-10H2,(H,19,21).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-(5-phenyl-1,3-thiazol-4-yl)carbamate?
1-azabicyclo[2.2.2]octan-3-yl N-(5-phenyl-1,3-thiazol-4-yl)carbamate has a molecular weight of 329.42 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl N-(5-phenyl-1,3-thiazol-4-yl)carbamate is sourced from PubChem (CID 59291268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).