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

C17H18FN3O2S — CID 25005834

IUPAC[5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-(1-azabicyclo[2.2.2]octan-4-yl)carbamate
SMILESO=C(NC12CCN(CC1)CC2)Oc1ncsc1-c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O2S/c18-13-3-1-12(2-4-13)14-15(19-11-24-14)23-16(22)20-17-5-8-21(9-6-17)10-7-17/h1-4,11H,5-10H2,(H,20,22)
InChIKeyJCGXHEQEIARZAA-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.28
Rot. Bonds3

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

[5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-(1-azabicyclo[2.2.2]octan-4-yl)carbamate (PubChem CID 25005834) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-(1-azabicyclo[2.2.2]octan-4-yl)carbamate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-(1-azabicyclo[2.2.2]octan-4-yl)carbamate
PubChem CID25005834
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name[5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-(1-azabicyclo[2.2.2]octan-4-yl)carbamate
SMILESO=C(NC12CCN(CC1)CC2)Oc1ncsc1-c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O2S/c18-13-3-1-12(2-4-13)14-15(19-11-24-14)23-16(22)20-17-5-8-21(9-6-17)10-7-17/h1-4,11H,5-10H2,(H,20,22)
InChIKeyJCGXHEQEIARZAA-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-(1-azabicyclo[2.2.2]octan-4-yl)carbamate?
The IUPAC name of [5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-(1-azabicyclo[2.2.2]octan-4-yl)carbamate (CID 25005834) is [5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-(1-azabicyclo[2.2.2]octan-4-yl)carbamate.
What is the SMILES notation for [5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-(1-azabicyclo[2.2.2]octan-4-yl)carbamate?
The canonical SMILES for [5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-(1-azabicyclo[2.2.2]octan-4-yl)carbamate is O=C(NC12CCN(CC1)CC2)Oc1ncsc1-c1ccc(F)cc1.
What is the InChIKey of [5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-(1-azabicyclo[2.2.2]octan-4-yl)carbamate?
The InChIKey is JCGXHEQEIARZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c18-13-3-1-12(2-4-13)14-15(19-11-24-14)23-16(22)20-17-5-8-21(9-6-17)10-7-17/h1-4,11H,5-10H2,(H,20,22).
What are the key properties of [5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-(1-azabicyclo[2.2.2]octan-4-yl)carbamate?
[5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-(1-azabicyclo[2.2.2]octan-4-yl)carbamate has a molecular weight of 347.42 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-(1-azabicyclo[2.2.2]octan-4-yl)carbamate is sourced from PubChem (CID 25005834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).