1-azabicyclo[2.2.2]octan-3-yl N-[2-(naphthalen-1-ylmethylsulfanyl)phenyl]carbamate

C25H26N2O2S — CID 20628594

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-[2-(naphthalen-1-ylmethylsulfanyl)phenyl]carbamate
SMILESO=C(Nc1ccccc1SCc1cccc2ccccc12)OC1CN2CCC1CC2
InChIInChI=1S/C25H26N2O2S/c28-25(29-23-16-27-14-12-19(23)13-15-27)26-22-10-3-4-11-24(22)30-17-20-8-5-7-18-6-1-2-9-21(18)20/h1-11,19,23H,12-17H2,(H,26,28)
InChIKeyHVDWCFNXMDSFSR-UHFFFAOYSA-N
MW418.56 g/mol
LogP5.77
Rot. Bonds5

About 1-azabicyclo[2.2.2]octan-3-yl N-[2-(naphthalen-1-ylmethylsulfanyl)phenyl]carbamate

1-azabicyclo[2.2.2]octan-3-yl N-[2-(naphthalen-1-ylmethylsulfanyl)phenyl]carbamate (PubChem CID 20628594) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[2-(naphthalen-1-ylmethylsulfanyl)phenyl]carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-[2-(naphthalen-1-ylmethylsulfanyl)phenyl]carbamate
PubChem CID20628594
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-[2-(naphthalen-1-ylmethylsulfanyl)phenyl]carbamate
SMILESO=C(Nc1ccccc1SCc1cccc2ccccc12)OC1CN2CCC1CC2
InChIInChI=1S/C25H26N2O2S/c28-25(29-23-16-27-14-12-19(23)13-15-27)26-22-10-3-4-11-24(22)30-17-20-8-5-7-18-6-1-2-9-21(18)20/h1-11,19,23H,12-17H2,(H,26,28)
InChIKeyHVDWCFNXMDSFSR-UHFFFAOYSA-N
XLogP5.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl N-(2-phenylsulfanylphenyl)carbamate;hydrochloride
CID 22375671
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CID 69276269
1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-3-fluorophenyl)carbamate
CID 59291273
1-azabicyclo[2.2.2]octan-3-yl N-(2-hexoxyphenyl)carbamate
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[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzylcarbamate
CID 144638928
1-azabicyclo[2.2.2]octan-3-yl N-(4-methyl-2-phenylphenyl)carbamate
CID 59291298
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-(3-methylphenyl)-phenylmethyl]carbamate
CID 90213811
1-azabicyclo[2.2.2]octan-3-yl N-naphthalen-1-yl-N-propan-2-ylcarbamate
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CID 23294964
1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-yl N-quinolin-3-ylcarbamate
CID 70130833
1-azabicyclo[2.2.2]octan-3-yl N-(5-phenyl-1,3-thiazol-4-yl)carbamate
CID 59291268
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3,3-dimethyl-7-naphthalen-1-yl-2,4-dihydrochromen-4-yl)carbamate
CID 156740433

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[2-(naphthalen-1-ylmethylsulfanyl)phenyl]carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[2-(naphthalen-1-ylmethylsulfanyl)phenyl]carbamate (CID 20628594) is 1-azabicyclo[2.2.2]octan-3-yl N-[2-(naphthalen-1-ylmethylsulfanyl)phenyl]carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-[2-(naphthalen-1-ylmethylsulfanyl)phenyl]carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-[2-(naphthalen-1-ylmethylsulfanyl)phenyl]carbamate is O=C(Nc1ccccc1SCc1cccc2ccccc12)OC1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-[2-(naphthalen-1-ylmethylsulfanyl)phenyl]carbamate?
The InChIKey is HVDWCFNXMDSFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S/c28-25(29-23-16-27-14-12-19(23)13-15-27)26-22-10-3-4-11-24(22)30-17-20-8-5-7-18-6-1-2-9-21(18)20/h1-11,19,23H,12-17H2,(H,26,28).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-[2-(naphthalen-1-ylmethylsulfanyl)phenyl]carbamate?
1-azabicyclo[2.2.2]octan-3-yl N-[2-(naphthalen-1-ylmethylsulfanyl)phenyl]carbamate has a molecular weight of 418.56 g/mol, XLogP of 5.77, 5 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-(naphthalen-1-ylmethylsulfanyl)phenyl]carbamate is sourced from PubChem (CID 20628594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).