2-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,3-thiazole

C11H15BrN2S — CID 130855848

IUPAC2-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,3-thiazole
SMILESBrC1CCC2CN(c3nccs3)CC2C1
InChIInChI=1S/C11H15BrN2S/c12-10-2-1-8-6-14(7-9(8)5-10)11-13-3-4-15-11/h3-4,8-10H,1-2,5-7H2
InChIKeyCKOQIGFUYSZYDH-UHFFFAOYSA-N
MW287.23 g/mol
LogP3.14
Rot. Bonds1

About 2-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,3-thiazole

2-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,3-thiazole (PubChem CID 130855848) has the molecular formula C11H15BrN2S and a molecular weight of 287.23 g/mol. Its IUPAC name is 2-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,3-thiazole
PubChem CID130855848
Molecular FormulaC11H15BrN2S
Molecular Weight287.23 g/mol
Exact Mass286.01
IUPAC Name2-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,3-thiazole
SMILESBrC1CCC2CN(c3nccs3)CC2C1
InChIInChI=1S/C11H15BrN2S/c12-10-2-1-8-6-14(7-9(8)5-10)11-13-3-4-15-11/h3-4,8-10H,1-2,5-7H2
InChIKeyCKOQIGFUYSZYDH-UHFFFAOYSA-N
XLogP3.14
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,3-thiazole with MolForge

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

Launch Full Analysis

Related Compounds

2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole
CID 60916661
1-(1,3-thiazol-2-yl)azetidin-3-amine;dihydrochloride
CID 91623902
N,N-dimethyl-1-(1,3-thiazol-2-yl)pyrrolidin-3-amine
CID 130709244
ethane;2-pyrrolidin-1-yl-1,3-thiazole
CID 176952882
methyl 4-[[(3aS,5S,6S,7aR)-6-hydroxy-2-(1,3-thiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172665126
(3R)-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid
CID 30072707
2-(4-piperidin-1-ylpiperidin-1-yl)-1,3-thiazole
CID 172900709
(3aR,7aS)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 138045032
N-cyclopropyl-4-(1,3-thiazol-2-yl)piperazine-1-carbothioamide
CID 115576653
(3aR,7aS)-2-thieno[3,2-c]pyridin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43599525
2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-1,3-thiazole
CID 126946853
2-[4-(1-chloroethyl)piperidin-1-yl]-1,3-thiazole
CID 106838472

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,3-thiazole?
The IUPAC name of 2-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,3-thiazole (CID 130855848) is 2-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,3-thiazole.
What is the SMILES notation for 2-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,3-thiazole?
The canonical SMILES for 2-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,3-thiazole is BrC1CCC2CN(c3nccs3)CC2C1.
What is the InChIKey of 2-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,3-thiazole?
The InChIKey is CKOQIGFUYSZYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2S/c12-10-2-1-8-6-14(7-9(8)5-10)11-13-3-4-15-11/h3-4,8-10H,1-2,5-7H2.
What are the key properties of 2-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,3-thiazole?
2-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,3-thiazole has a molecular weight of 287.23 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,3-thiazole is sourced from PubChem (CID 130855848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).