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

C17H18FN3O2S — CID 59291288

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-1,3-thiazol-4-yl]carbamate
SMILESO=C(Nc1ncsc1-c1cccc(F)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C17H18FN3O2S/c18-13-3-1-2-12(8-13)15-16(19-10-24-15)20-17(22)23-14-9-21-6-4-11(14)5-7-21/h1-3,8,10-11,14H,4-7,9H2,(H,20,22)/t14-/m0/s1
InChIKeyMINPSIXXSILSPN-AWEZNQCLSA-N
MW347.42 g/mol
LogP3.59
Rot. Bonds3

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-1,3-thiazol-4-yl]carbamate (PubChem CID 59291288) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-1,3-thiazol-4-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-1,3-thiazol-4-yl]carbamate
PubChem CID59291288
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-1,3-thiazol-4-yl]carbamate
SMILESO=C(Nc1ncsc1-c1cccc(F)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C17H18FN3O2S/c18-13-3-1-2-12(8-13)15-16(19-10-24-15)20-17(22)23-14-9-21-6-4-11(14)5-7-21/h1-3,8,10-11,14H,4-7,9H2,(H,20,22)/t14-/m0/s1
InChIKeyMINPSIXXSILSPN-AWEZNQCLSA-N
XLogP3.59
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl N-(5-phenyl-1,3-thiazol-4-yl)carbamate
CID 59291268
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,3-difluorophenyl)-1,3-thiazol-4-yl]carbamate
CID 59291481
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-fluoro-3-methylphenyl)-1,3-thiazol-4-yl]carbamate;(E)-but-2-enedioic acid
CID 162340119
1-azabicyclo[3.2.1]octan-4-ylmethyl N-(5-phenyl-1,3-thiazol-4-yl)carbamate;hydrochloride
CID 161456237
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 156739684
1-azabicyclo[2.2.2]octan-3-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylcarbamate
CID 68594871
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739559
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate
CID 6927846
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate
CID 6927848
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate
CID 138711343
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-[4-fluoro-2-(5-methylthiophen-2-yl)phenyl]carbamate
CID 142602428

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-1,3-thiazol-4-yl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-1,3-thiazol-4-yl]carbamate (CID 59291288) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-1,3-thiazol-4-yl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-1,3-thiazol-4-yl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-1,3-thiazol-4-yl]carbamate is O=C(Nc1ncsc1-c1cccc(F)c1)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-1,3-thiazol-4-yl]carbamate?
The InChIKey is MINPSIXXSILSPN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c18-13-3-1-2-12(8-13)15-16(19-10-24-15)20-17(22)23-14-9-21-6-4-11(14)5-7-21/h1-3,8,10-11,14H,4-7,9H2,(H,20,22)/t14-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-1,3-thiazol-4-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-1,3-thiazol-4-yl]carbamate has a molecular weight of 347.42 g/mol, XLogP of 3.59, 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-(3-fluorophenyl)-1,3-thiazol-4-yl]carbamate is sourced from PubChem (CID 59291288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).