2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-chloro-1,3-thiazole

C11H15ClN2S — CID 130714926

IUPAC2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-chloro-1,3-thiazole
SMILESClc1csc(N2C[C@H]3CCCC[C@H]3C2)n1
InChIInChI=1S/C11H15ClN2S/c12-10-7-15-11(13-10)14-5-8-3-1-2-4-9(8)6-14/h7-9H,1-6H2/t8-,9+
InChIKeyIICMTHFKDONMPM-DTORHVGOSA-N
MW242.77 g/mol
LogP3.42
Rot. Bonds1

About 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-chloro-1,3-thiazole

2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-chloro-1,3-thiazole (PubChem CID 130714926) has the molecular formula C11H15ClN2S and a molecular weight of 242.77 g/mol. Its IUPAC name is 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-chloro-1,3-thiazole.

Molecular Properties

Compound Name2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-chloro-1,3-thiazole
PubChem CID130714926
Molecular FormulaC11H15ClN2S
Molecular Weight242.77 g/mol
Exact Mass242.06
IUPAC Name2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-chloro-1,3-thiazole
SMILESClc1csc(N2C[C@H]3CCCC[C@H]3C2)n1
InChIInChI=1S/C11H15ClN2S/c12-10-7-15-11(13-10)14-5-8-3-1-2-4-9(8)6-14/h7-9H,1-6H2/t8-,9+
InChIKeyIICMTHFKDONMPM-DTORHVGOSA-N
XLogP3.42
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.77
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-chloro-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-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-bromo-1,3-thiazole
CID 131081685
4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,3-thiazole
CID 83156856
(3S)-1-(4-chloro-1,3-thiazol-2-yl)pyrrolidin-3-ol
CID 104892830
2-(azepan-1-yl)-4-chloro-1,3-thiazole
CID 83155585
1-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrrolidin-3-amine
CID 103577689
4-chloro-2-(4-cyclopropylpiperazin-1-yl)-1,3-thiazole
CID 83156699
1-(4-chloro-1,3-thiazol-2-yl)-N,N-dimethylpiperidin-3-amine
CID 83157211
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazole-4-carboxylic acid
CID 80569253
1-(4-chloro-1,3-thiazol-2-yl)-3-methylpiperidin-4-amine
CID 83155920
1-(4-chloro-1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 83152836
4-chloro-2-(3,4-dimethylpiperazin-1-yl)-1,3-thiazole
CID 83155623
4-chloro-2-(4-propylpiperidin-1-yl)-1,3-thiazole
CID 83155979

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-chloro-1,3-thiazole?
The IUPAC name of 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-chloro-1,3-thiazole (CID 130714926) is 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-chloro-1,3-thiazole.
What is the SMILES notation for 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-chloro-1,3-thiazole?
The canonical SMILES for 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-chloro-1,3-thiazole is Clc1csc(N2C[C@H]3CCCC[C@H]3C2)n1.
What is the InChIKey of 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-chloro-1,3-thiazole?
The InChIKey is IICMTHFKDONMPM-DTORHVGOSA-N. The full InChI is InChI=1S/C11H15ClN2S/c12-10-7-15-11(13-10)14-5-8-3-1-2-4-9(8)6-14/h7-9H,1-6H2/t8-,9+.
What are the key properties of 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-chloro-1,3-thiazole?
2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-chloro-1,3-thiazole has a molecular weight of 242.77 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-chloro-1,3-thiazole is sourced from PubChem (CID 130714926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).