2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-methoxy-1,3-benzothiazole

C16H21N3OS — CID 23728788

IUPAC2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(N3CCN4CCCCC4C3)sc2c1
InChIInChI=1S/C16H21N3OS/c1-20-13-5-6-14-15(10-13)21-16(17-14)19-9-8-18-7-3-2-4-12(18)11-19/h5-6,10,12H,2-4,7-9,11H2,1H3
InChIKeyXJJXIQLQGGDOKG-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.98
Rot. Bonds2

About 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-methoxy-1,3-benzothiazole

2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-methoxy-1,3-benzothiazole (PubChem CID 23728788) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-methoxy-1,3-benzothiazole
PubChem CID23728788
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(N3CCN4CCCCC4C3)sc2c1
InChIInChI=1S/C16H21N3OS/c1-20-13-5-6-14-15(10-13)21-16(17-14)19-9-8-18-7-3-2-4-12(18)11-19/h5-6,10,12H,2-4,7-9,11H2,1H3
InChIKeyXJJXIQLQGGDOKG-UHFFFAOYSA-N
XLogP2.98
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-methoxy-1,3-benzothiazole?
The IUPAC name of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-methoxy-1,3-benzothiazole (CID 23728788) is 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-methoxy-1,3-benzothiazole.
What is the SMILES notation for 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-methoxy-1,3-benzothiazole?
The canonical SMILES for 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-methoxy-1,3-benzothiazole is COc1ccc2nc(N3CCN4CCCCC4C3)sc2c1.
What is the InChIKey of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-methoxy-1,3-benzothiazole?
The InChIKey is XJJXIQLQGGDOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-20-13-5-6-14-15(10-13)21-16(17-14)19-9-8-18-7-3-2-4-12(18)11-19/h5-6,10,12H,2-4,7-9,11H2,1H3.
What are the key properties of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-methoxy-1,3-benzothiazole?
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-methoxy-1,3-benzothiazole has a molecular weight of 303.43 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-methoxy-1,3-benzothiazole is sourced from PubChem (CID 23728788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).