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

C17H17F2N3O2S — CID 59291224

IUPAC1-azabicyclo[2.2.2]octan-4-yl N-[5-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate
SMILESO=C(Nc1ncsc1-c1cc(F)ccc1F)OC12CCN(CC1)CC2
InChIInChI=1S/C17H17F2N3O2S/c18-11-1-2-13(19)12(9-11)14-15(20-10-25-14)21-16(23)24-17-3-6-22(7-4-17)8-5-17/h1-2,9-10H,3-8H2,(H,21,23)
InChIKeyWGAOVLCYGWVPKL-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.88
Rot. Bonds3

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

1-azabicyclo[2.2.2]octan-4-yl N-[5-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate (PubChem CID 59291224) has the molecular formula C17H17F2N3O2S and a molecular weight of 365.41 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-4-yl N-[5-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-4-yl N-[5-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate
PubChem CID59291224
Molecular FormulaC17H17F2N3O2S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name1-azabicyclo[2.2.2]octan-4-yl N-[5-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate
SMILESO=C(Nc1ncsc1-c1cc(F)ccc1F)OC12CCN(CC1)CC2
InChIInChI=1S/C17H17F2N3O2S/c18-11-1-2-13(19)12(9-11)14-15(20-10-25-14)21-16(23)24-17-3-6-22(7-4-17)8-5-17/h1-2,9-10H,3-8H2,(H,21,23)
InChIKeyWGAOVLCYGWVPKL-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
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-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-4-yl N-[5-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate (CID 59291224) is 1-azabicyclo[2.2.2]octan-4-yl N-[5-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-4-yl N-[5-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-4-yl N-[5-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate is O=C(Nc1ncsc1-c1cc(F)ccc1F)OC12CCN(CC1)CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-4-yl N-[5-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate?
The InChIKey is WGAOVLCYGWVPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O2S/c18-11-1-2-13(19)12(9-11)14-15(20-10-25-14)21-16(23)24-17-3-6-22(7-4-17)8-5-17/h1-2,9-10H,3-8H2,(H,21,23).
What are the key properties of 1-azabicyclo[2.2.2]octan-4-yl N-[5-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate?
1-azabicyclo[2.2.2]octan-4-yl N-[5-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate has a molecular weight of 365.41 g/mol, XLogP of 3.88, 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-(2,5-difluorophenyl)-1,3-thiazol-4-yl]carbamate is sourced from PubChem (CID 59291224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).