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

C17H20ClN3O2S — CID 90645352

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate;hydrochloride
SMILESCl.O=C(Nc1ncsc1-c1ccccc1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C17H19N3O2S.ClH/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);1H/t14-;/m0./s1
InChIKeyUDMGOQILGTZHGN-UQKRIMTDSA-N
MW365.89 g/mol
LogP3.87
Rot. Bonds3

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate;hydrochloride (PubChem CID 90645352) has the molecular formula C17H20ClN3O2S and a molecular weight of 365.89 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate;hydrochloride.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate;hydrochloride
PubChem CID90645352
Molecular FormulaC17H20ClN3O2S
Molecular Weight365.89 g/mol
Exact Mass365.10
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate;hydrochloride
SMILESCl.O=C(Nc1ncsc1-c1ccccc1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C17H19N3O2S.ClH/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);1H/t14-;/m0./s1
InChIKeyUDMGOQILGTZHGN-UQKRIMTDSA-N
XLogP3.87
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate;hydrochloride?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate;hydrochloride (CID 90645352) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate;hydrochloride.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate;hydrochloride?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate;hydrochloride is Cl.O=C(Nc1ncsc1-c1ccccc1)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate;hydrochloride?
The InChIKey is UDMGOQILGTZHGN-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H19N3O2S.ClH/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);1H/t14-;/m0./s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate;hydrochloride?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate;hydrochloride has a molecular weight of 365.89 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate;hydrochloride is sourced from PubChem (CID 90645352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).