2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-azabicyclo[2.2.2]octan-3-one

C16H15BrN2OS — CID 25007104

IUPAC2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C2CCC(CC2)N1c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C16H15BrN2OS/c17-12-5-1-10(2-6-12)14-9-21-16(18-14)19-13-7-3-11(4-8-13)15(19)20/h1-2,5-6,9,11,13H,3-4,7-8H2
InChIKeyJYYKXAZCIKALMG-UHFFFAOYSA-N
MW363.28 g/mol
LogP4.48
Rot. Bonds2

About 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-azabicyclo[2.2.2]octan-3-one

2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-azabicyclo[2.2.2]octan-3-one (PubChem CID 25007104) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-azabicyclo[2.2.2]octan-3-one
PubChem CID25007104
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC Name2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C2CCC(CC2)N1c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C16H15BrN2OS/c17-12-5-1-10(2-6-12)14-9-21-16(18-14)19-13-7-3-11(4-8-13)15(19)20/h1-2,5-6,9,11,13H,3-4,7-8H2
InChIKeyJYYKXAZCIKALMG-UHFFFAOYSA-N
XLogP4.48
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-azabicyclo[2.2.2]octan-3-one (CID 25007104) is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-azabicyclo[2.2.2]octan-3-one is O=C1C2CCC(CC2)N1c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-azabicyclo[2.2.2]octan-3-one?
The InChIKey is JYYKXAZCIKALMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS/c17-12-5-1-10(2-6-12)14-9-21-16(18-14)19-13-7-3-11(4-8-13)15(19)20/h1-2,5-6,9,11,13H,3-4,7-8H2.
What are the key properties of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-azabicyclo[2.2.2]octan-3-one?
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-azabicyclo[2.2.2]octan-3-one has a molecular weight of 363.28 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 25007104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).