[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,3-difluorophenyl)-1,3-thiazol-4-yl]carbamate

C17H17F2N3O2S — CID 59291481

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,3-difluorophenyl)-1,3-thiazol-4-yl]carbamate
SMILESO=C(Nc1ncsc1-c1cccc(F)c1F)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C17H17F2N3O2S/c18-12-3-1-2-11(14(12)19)15-16(20-9-25-15)21-17(23)24-13-8-22-6-4-10(13)5-7-22/h1-3,9-10,13H,4-8H2,(H,21,23)/t13-/m0/s1
InChIKeyMQEZJDQETUGKKO-ZDUSSCGKSA-N
MW365.41 g/mol
LogP3.73
Rot. Bonds3

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,3-difluorophenyl)-1,3-thiazol-4-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,3-difluorophenyl)-1,3-thiazol-4-yl]carbamate (PubChem CID 59291481) has the molecular formula C17H17F2N3O2S and a molecular weight of 365.41 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,3-difluorophenyl)-1,3-thiazol-4-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,3-difluorophenyl)-1,3-thiazol-4-yl]carbamate
PubChem CID59291481
Molecular FormulaC17H17F2N3O2S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,3-difluorophenyl)-1,3-thiazol-4-yl]carbamate
SMILESO=C(Nc1ncsc1-c1cccc(F)c1F)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C17H17F2N3O2S/c18-12-3-1-2-11(14(12)19)15-16(20-9-25-15)21-17(23)24-13-8-22-6-4-10(13)5-7-22/h1-3,9-10,13H,4-8H2,(H,21,23)/t13-/m0/s1
InChIKeyMQEZJDQETUGKKO-ZDUSSCGKSA-N
XLogP3.73
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.73
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-(2,3-difluorophenyl)-1,3-thiazol-4-yl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,3-difluorophenyl)-1,3-thiazol-4-yl]carbamate (CID 59291481) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,3-difluorophenyl)-1,3-thiazol-4-yl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,3-difluorophenyl)-1,3-thiazol-4-yl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,3-difluorophenyl)-1,3-thiazol-4-yl]carbamate is O=C(Nc1ncsc1-c1cccc(F)c1F)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,3-difluorophenyl)-1,3-thiazol-4-yl]carbamate?
The InChIKey is MQEZJDQETUGKKO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17F2N3O2S/c18-12-3-1-2-11(14(12)19)15-16(20-9-25-15)21-17(23)24-13-8-22-6-4-10(13)5-7-22/h1-3,9-10,13H,4-8H2,(H,21,23)/t13-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,3-difluorophenyl)-1,3-thiazol-4-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,3-difluorophenyl)-1,3-thiazol-4-yl]carbamate has a molecular weight of 365.41 g/mol, XLogP of 3.73, 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-(2,3-difluorophenyl)-1,3-thiazol-4-yl]carbamate is sourced from PubChem (CID 59291481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).