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

C18H20FN3O2S — CID 68594871

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC1CN2CCC1CC2)c1ncsc1-c1ccc(F)cc1
InChIInChI=1S/C18H20FN3O2S/c1-21(18(23)24-15-10-22-8-6-12(15)7-9-22)17-16(25-11-20-17)13-2-4-14(19)5-3-13/h2-5,11-12,15H,6-10H2,1H3
InChIKeyNVGMRQDYQPLSRO-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.62
Rot. Bonds3

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

1-azabicyclo[2.2.2]octan-3-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylcarbamate (PubChem CID 68594871) has the molecular formula C18H20FN3O2S and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylcarbamate
PubChem CID68594871
Molecular FormulaC18H20FN3O2S
Molecular Weight361.44 g/mol
Exact Mass361.13
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC1CN2CCC1CC2)c1ncsc1-c1ccc(F)cc1
InChIInChI=1S/C18H20FN3O2S/c1-21(18(23)24-15-10-22-8-6-12(15)7-9-22)17-16(25-11-20-17)13-2-4-14(19)5-3-13/h2-5,11-12,15H,6-10H2,1H3
InChIKeyNVGMRQDYQPLSRO-UHFFFAOYSA-N
XLogP3.62
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylcarbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylcarbamate (CID 68594871) is 1-azabicyclo[2.2.2]octan-3-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylcarbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylcarbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylcarbamate is CN(C(=O)OC1CN2CCC1CC2)c1ncsc1-c1ccc(F)cc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylcarbamate?
The InChIKey is NVGMRQDYQPLSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2S/c1-21(18(23)24-15-10-22-8-6-12(15)7-9-22)17-16(25-11-20-17)13-2-4-14(19)5-3-13/h2-5,11-12,15H,6-10H2,1H3.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylcarbamate?
1-azabicyclo[2.2.2]octan-3-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylcarbamate has a molecular weight of 361.44 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylcarbamate is sourced from PubChem (CID 68594871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).