(2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3-bromothiophen-2-yl)-2H-1,3-benzoxazole

C18H19BrN2OS — CID 141153418

IUPAC(2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3-bromothiophen-2-yl)-2H-1,3-benzoxazole
SMILESBrc1ccsc1[C@@H]1Oc2ccccc2N1C1CN2CCC1CC2
InChIInChI=1S/C18H19BrN2OS/c19-13-7-10-23-17(13)18-21(14-3-1-2-4-16(14)22-18)15-11-20-8-5-12(15)6-9-20/h1-4,7,10,12,15,18H,5-6,8-9,11H2/t15?,18-/m0/s1
InChIKeyCQGIFEAFXPXJOR-PKHIMPSTSA-N
MW391.33 g/mol
LogP4.50
Rot. Bonds2

About (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3-bromothiophen-2-yl)-2H-1,3-benzoxazole

(2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3-bromothiophen-2-yl)-2H-1,3-benzoxazole (PubChem CID 141153418) has the molecular formula C18H19BrN2OS and a molecular weight of 391.33 g/mol. Its IUPAC name is (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3-bromothiophen-2-yl)-2H-1,3-benzoxazole.

Molecular Properties

Compound Name(2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3-bromothiophen-2-yl)-2H-1,3-benzoxazole
PubChem CID141153418
Molecular FormulaC18H19BrN2OS
Molecular Weight391.33 g/mol
Exact Mass390.04
IUPAC Name(2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3-bromothiophen-2-yl)-2H-1,3-benzoxazole
SMILESBrc1ccsc1[C@@H]1Oc2ccccc2N1C1CN2CCC1CC2
InChIInChI=1S/C18H19BrN2OS/c19-13-7-10-23-17(13)18-21(14-3-1-2-4-16(14)22-18)15-11-20-8-5-12(15)6-9-20/h1-4,7,10,12,15,18H,5-6,8-9,11H2/t15?,18-/m0/s1
InChIKeyCQGIFEAFXPXJOR-PKHIMPSTSA-N
XLogP4.50
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3-bromothiophen-2-yl)-2H-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3-bromothiophen-2-yl)-2H-1,3-benzoxazole?
The IUPAC name of (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3-bromothiophen-2-yl)-2H-1,3-benzoxazole (CID 141153418) is (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3-bromothiophen-2-yl)-2H-1,3-benzoxazole.
What is the SMILES notation for (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3-bromothiophen-2-yl)-2H-1,3-benzoxazole?
The canonical SMILES for (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3-bromothiophen-2-yl)-2H-1,3-benzoxazole is Brc1ccsc1[C@@H]1Oc2ccccc2N1C1CN2CCC1CC2.
What is the InChIKey of (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3-bromothiophen-2-yl)-2H-1,3-benzoxazole?
The InChIKey is CQGIFEAFXPXJOR-PKHIMPSTSA-N. The full InChI is InChI=1S/C18H19BrN2OS/c19-13-7-10-23-17(13)18-21(14-3-1-2-4-16(14)22-18)15-11-20-8-5-12(15)6-9-20/h1-4,7,10,12,15,18H,5-6,8-9,11H2/t15?,18-/m0/s1.
What are the key properties of (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3-bromothiophen-2-yl)-2H-1,3-benzoxazole?
(2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3-bromothiophen-2-yl)-2H-1,3-benzoxazole has a molecular weight of 391.33 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3-bromothiophen-2-yl)-2H-1,3-benzoxazole is sourced from PubChem (CID 141153418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).