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

C17H18FN3O2S — CID 59291270

IUPAC1-azabicyclo[2.2.2]octan-4-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate
SMILESO=C(Nc1ncsc1-c1ccc(F)cc1)OC12CCN(CC1)CC2
InChIInChI=1S/C17H18FN3O2S/c18-13-3-1-12(2-4-13)14-15(19-11-24-14)20-16(22)23-17-5-8-21(9-6-17)10-7-17/h1-4,11H,5-10H2,(H,20,22)
InChIKeyCKTIGFNYDKEYJV-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.74
Rot. Bonds3

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

1-azabicyclo[2.2.2]octan-4-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate (PubChem CID 59291270) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-4-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-4-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate
PubChem CID59291270
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name1-azabicyclo[2.2.2]octan-4-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate
SMILESO=C(Nc1ncsc1-c1ccc(F)cc1)OC12CCN(CC1)CC2
InChIInChI=1S/C17H18FN3O2S/c18-13-3-1-12(2-4-13)14-15(19-11-24-14)20-16(22)23-17-5-8-21(9-6-17)10-7-17/h1-4,11H,5-10H2,(H,20,22)
InChIKeyCKTIGFNYDKEYJV-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-4-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-4-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate (CID 59291270) is 1-azabicyclo[2.2.2]octan-4-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-4-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-4-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate is O=C(Nc1ncsc1-c1ccc(F)cc1)OC12CCN(CC1)CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-4-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate?
The InChIKey is CKTIGFNYDKEYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c18-13-3-1-12(2-4-13)14-15(19-11-24-14)20-16(22)23-17-5-8-21(9-6-17)10-7-17/h1-4,11H,5-10H2,(H,20,22).
What are the key properties of 1-azabicyclo[2.2.2]octan-4-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate?
1-azabicyclo[2.2.2]octan-4-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate has a molecular weight of 347.42 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-4-yl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate is sourced from PubChem (CID 59291270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).