1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(2-methyl-1,3-thiazol-4-yl)methanone

C13H18N2OS — CID 71924110

IUPAC1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CC3CCCCC3C2)cs1
InChIInChI=1S/C13H18N2OS/c1-9-14-12(8-17-9)13(16)15-6-10-4-2-3-5-11(10)7-15/h8,10-11H,2-7H2,1H3
InChIKeyTUMXIUIIRMCEJM-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.71
Rot. Bonds1

About 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(2-methyl-1,3-thiazol-4-yl)methanone

1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 71924110) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID71924110
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CC3CCCCC3C2)cs1
InChIInChI=1S/C13H18N2OS/c1-9-14-12(8-17-9)13(16)15-6-10-4-2-3-5-11(10)7-15/h8,10-11H,2-7H2,1H3
InChIKeyTUMXIUIIRMCEJM-UHFFFAOYSA-N
XLogP2.71
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(2-methyl-1,3-thiazol-4-yl)methanone (CID 71924110) is 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(2-methyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CC3CCCCC3C2)cs1.
What is the InChIKey of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is TUMXIUIIRMCEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-9-14-12(8-17-9)13(16)15-6-10-4-2-3-5-11(10)7-15/h8,10-11H,2-7H2,1H3.
What are the key properties of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(2-methyl-1,3-thiazol-4-yl)methanone?
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 250.37 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 71924110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).