[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-ethylthiophen-2-yl)methyl]-N-(3-fluorophenyl)carbamate;hydrochloride

C21H26ClFN2O2S — CID 141254165

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-ethylthiophen-2-yl)methyl]-N-(3-fluorophenyl)carbamate;hydrochloride
SMILESCCc1ccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2cccc(F)c2)s1.Cl
InChIInChI=1S/C21H25FN2O2S.ClH/c1-2-18-6-7-19(27-18)13-24(17-5-3-4-16(22)12-17)21(25)26-20-14-23-10-8-15(20)9-11-23;/h3-7,12,15,20H,2,8-11,13-14H2,1H3;1H/t20-;/m0./s1
InChIKeyMLJPYDARSXMFLE-BDQAORGHSA-N
MW424.97 g/mol
LogP5.11
Rot. Bonds5

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-ethylthiophen-2-yl)methyl]-N-(3-fluorophenyl)carbamate;hydrochloride

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-ethylthiophen-2-yl)methyl]-N-(3-fluorophenyl)carbamate;hydrochloride (PubChem CID 141254165) has the molecular formula C21H26ClFN2O2S and a molecular weight of 424.97 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-ethylthiophen-2-yl)methyl]-N-(3-fluorophenyl)carbamate;hydrochloride.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-ethylthiophen-2-yl)methyl]-N-(3-fluorophenyl)carbamate;hydrochloride
PubChem CID141254165
Molecular FormulaC21H26ClFN2O2S
Molecular Weight424.97 g/mol
Exact Mass424.14
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-ethylthiophen-2-yl)methyl]-N-(3-fluorophenyl)carbamate;hydrochloride
SMILESCCc1ccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2cccc(F)c2)s1.Cl
InChIInChI=1S/C21H25FN2O2S.ClH/c1-2-18-6-7-19(27-18)13-24(17-5-3-4-16(22)12-17)21(25)26-20-14-23-10-8-15(20)9-11-23;/h3-7,12,15,20H,2,8-11,13-14H2,1H3;1H/t20-;/m0./s1
InChIKeyMLJPYDARSXMFLE-BDQAORGHSA-N
XLogP5.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.97
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-ethylthiophen-2-yl)methyl]-N-(3-fluorophenyl)carbamate;hydrochloride?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-ethylthiophen-2-yl)methyl]-N-(3-fluorophenyl)carbamate;hydrochloride (CID 141254165) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-ethylthiophen-2-yl)methyl]-N-(3-fluorophenyl)carbamate;hydrochloride.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-ethylthiophen-2-yl)methyl]-N-(3-fluorophenyl)carbamate;hydrochloride?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-ethylthiophen-2-yl)methyl]-N-(3-fluorophenyl)carbamate;hydrochloride is CCc1ccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2cccc(F)c2)s1.Cl.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-ethylthiophen-2-yl)methyl]-N-(3-fluorophenyl)carbamate;hydrochloride?
The InChIKey is MLJPYDARSXMFLE-BDQAORGHSA-N. The full InChI is InChI=1S/C21H25FN2O2S.ClH/c1-2-18-6-7-19(27-18)13-24(17-5-3-4-16(22)12-17)21(25)26-20-14-23-10-8-15(20)9-11-23;/h3-7,12,15,20H,2,8-11,13-14H2,1H3;1H/t20-;/m0./s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-ethylthiophen-2-yl)methyl]-N-(3-fluorophenyl)carbamate;hydrochloride?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-ethylthiophen-2-yl)methyl]-N-(3-fluorophenyl)carbamate;hydrochloride has a molecular weight of 424.97 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-ethylthiophen-2-yl)methyl]-N-(3-fluorophenyl)carbamate;hydrochloride is sourced from PubChem (CID 141254165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).