1-azabicyclo[2.2.2]octan-3-yl N-(2-phenylsulfanylphenyl)carbamate;hydrochloride

C20H23ClN2O2S — CID 22375671

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-(2-phenylsulfanylphenyl)carbamate;hydrochloride
SMILESCl.O=C(Nc1ccccc1Sc1ccccc1)OC1CN2CCC1CC2
InChIInChI=1S/C20H22N2O2S.ClH/c23-20(24-18-14-22-12-10-15(18)11-13-22)21-17-8-4-5-9-19(17)25-16-6-2-1-3-7-16;/h1-9,15,18H,10-14H2,(H,21,23);1H
InChIKeyWETGYRQAKURQBW-UHFFFAOYSA-N
MW390.94 g/mol
LogP4.90
Rot. Bonds4

About 1-azabicyclo[2.2.2]octan-3-yl N-(2-phenylsulfanylphenyl)carbamate;hydrochloride

1-azabicyclo[2.2.2]octan-3-yl N-(2-phenylsulfanylphenyl)carbamate;hydrochloride (PubChem CID 22375671) has the molecular formula C20H23ClN2O2S and a molecular weight of 390.94 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-(2-phenylsulfanylphenyl)carbamate;hydrochloride.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-(2-phenylsulfanylphenyl)carbamate;hydrochloride
PubChem CID22375671
Molecular FormulaC20H23ClN2O2S
Molecular Weight390.94 g/mol
Exact Mass390.12
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-(2-phenylsulfanylphenyl)carbamate;hydrochloride
SMILESCl.O=C(Nc1ccccc1Sc1ccccc1)OC1CN2CCC1CC2
InChIInChI=1S/C20H22N2O2S.ClH/c23-20(24-18-14-22-12-10-15(18)11-13-22)21-17-8-4-5-9-19(17)25-16-6-2-1-3-7-16;/h1-9,15,18H,10-14H2,(H,21,23);1H
InChIKeyWETGYRQAKURQBW-UHFFFAOYSA-N
XLogP4.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-(2-phenylsulfanylphenyl)carbamate;hydrochloride?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-(2-phenylsulfanylphenyl)carbamate;hydrochloride (CID 22375671) is 1-azabicyclo[2.2.2]octan-3-yl N-(2-phenylsulfanylphenyl)carbamate;hydrochloride.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-(2-phenylsulfanylphenyl)carbamate;hydrochloride?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-(2-phenylsulfanylphenyl)carbamate;hydrochloride is Cl.O=C(Nc1ccccc1Sc1ccccc1)OC1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-(2-phenylsulfanylphenyl)carbamate;hydrochloride?
The InChIKey is WETGYRQAKURQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S.ClH/c23-20(24-18-14-22-12-10-15(18)11-13-22)21-17-8-4-5-9-19(17)25-16-6-2-1-3-7-16;/h1-9,15,18H,10-14H2,(H,21,23);1H.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-(2-phenylsulfanylphenyl)carbamate;hydrochloride?
1-azabicyclo[2.2.2]octan-3-yl N-(2-phenylsulfanylphenyl)carbamate;hydrochloride has a molecular weight of 390.94 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl N-(2-phenylsulfanylphenyl)carbamate;hydrochloride is sourced from PubChem (CID 22375671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).