[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylsulfanylphenyl)carbamate

C26H27N3O2S — CID 10478705

IUPAC[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylsulfanylphenyl)carbamate
SMILESO=C(Nc1ccccc1Sc1ccccc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIInChI=1S/C26H27N3O2S/c30-26(28-22-10-4-5-11-24(22)32-21-8-2-1-3-9-21)31-25-20-12-15-29(16-13-20)23(25)17-19-7-6-14-27-18-19/h1-11,14,18,20,23,25H,12-13,15-17H2,(H,28,30)/t23-,25-/m1/s1
InChIKeyLBULDYUSJUPTLD-ILBGXUMGSA-N
MW445.59 g/mol
LogP5.49
Rot. Bonds6

About [(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylsulfanylphenyl)carbamate

[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylsulfanylphenyl)carbamate (PubChem CID 10478705) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is [(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylsulfanylphenyl)carbamate.

Molecular Properties

Compound Name[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylsulfanylphenyl)carbamate
PubChem CID10478705
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC Name[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylsulfanylphenyl)carbamate
SMILESO=C(Nc1ccccc1Sc1ccccc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIInChI=1S/C26H27N3O2S/c30-26(28-22-10-4-5-11-24(22)32-21-8-2-1-3-9-21)31-25-20-12-15-29(16-13-20)23(25)17-19-7-6-14-27-18-19/h1-11,14,18,20,23,25H,12-13,15-17H2,(H,28,30)/t23-,25-/m1/s1
InChIKeyLBULDYUSJUPTLD-ILBGXUMGSA-N
XLogP5.49
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)carbamate
CID 10316177
[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-bromophenyl)carbamate
CID 10024910
[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluorophenyl)carbamate
CID 10066786
[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-pentylcarbamate
CID 66776189
1-azabicyclo[2.2.2]octan-3-yl N-(2-phenylsulfanylphenyl)carbamate;hydrochloride
CID 22375671
2-[cyclopropyl(pyridin-3-ylmethyl)amino]-N-(2-phenylsulfanylphenyl)acetamide
CID 112801638
[(2R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate
CID 176872095
2-methylsulfanyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 10429064
(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 52988001
CID 87950120
CID 87950120
1-(3-phenylphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 11495280
1-(4-bromophenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 10476928

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylsulfanylphenyl)carbamate?
The IUPAC name of [(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylsulfanylphenyl)carbamate (CID 10478705) is [(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylsulfanylphenyl)carbamate.
What is the SMILES notation for [(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylsulfanylphenyl)carbamate?
The canonical SMILES for [(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylsulfanylphenyl)carbamate is O=C(Nc1ccccc1Sc1ccccc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1.
What is the InChIKey of [(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylsulfanylphenyl)carbamate?
The InChIKey is LBULDYUSJUPTLD-ILBGXUMGSA-N. The full InChI is InChI=1S/C26H27N3O2S/c30-26(28-22-10-4-5-11-24(22)32-21-8-2-1-3-9-21)31-25-20-12-15-29(16-13-20)23(25)17-19-7-6-14-27-18-19/h1-11,14,18,20,23,25H,12-13,15-17H2,(H,28,30)/t23-,25-/m1/s1.
What are the key properties of [(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylsulfanylphenyl)carbamate?
[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylsulfanylphenyl)carbamate has a molecular weight of 445.59 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylsulfanylphenyl)carbamate is sourced from PubChem (CID 10478705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).