2-(1-methylpiperidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole

C13H24N2S — CID 24870181

IUPAC2-(1-methylpiperidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole
SMILESCN1CCCCC1C1NC2CCCCC2S1
InChIInChI=1S/C13H24N2S/c1-15-9-5-4-7-11(15)13-14-10-6-2-3-8-12(10)16-13/h10-14H,2-9H2,1H3
InChIKeyIJQKTCSNCTTWFY-UHFFFAOYSA-N
MW240.42 g/mol
LogP2.44
Rot. Bonds1

About 2-(1-methylpiperidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole

2-(1-methylpiperidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole (PubChem CID 24870181) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 2-(1-methylpiperidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(1-methylpiperidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole
PubChem CID24870181
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name2-(1-methylpiperidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole
SMILESCN1CCCCC1C1NC2CCCCC2S1
InChIInChI=1S/C13H24N2S/c1-15-9-5-4-7-11(15)13-14-10-6-2-3-8-12(10)16-13/h10-14H,2-9H2,1H3
InChIKeyIJQKTCSNCTTWFY-UHFFFAOYSA-N
XLogP2.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1-methylpiperidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole with MolForge

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Related Compounds

4-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine
CID 83479742
2-methyl-2,8-diazabicyclo[5.5.0]dodecane
CID 130417846
(2R)-2-[(2S)-1-methylpiperidin-2-yl]azepane
CID 124718938
(4aR,5aS,9aS,10aR)-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine
CID 7614083
2-(1-methylpyrrolidin-2-yl)piperidine
CID 14810995
2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole
CID 89003574
(4aS,8aR)-5-methyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,5-naphthyridine
CID 54339853
2-(1-ethylpiperidin-1-ium-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole
CID 24869576
(2S)-2-[4-(azacyclododec-2-yl)cyclohexyl]-1-methyl-azacyclododecane
CID 90429318
(4aS,5aS,9aR,10aR)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine
CID 7707597
(4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 642630
(4aS,5aR,9aS,10aR)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine
CID 7707595

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole?
The IUPAC name of 2-(1-methylpiperidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole (CID 24870181) is 2-(1-methylpiperidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole.
What is the SMILES notation for 2-(1-methylpiperidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole?
The canonical SMILES for 2-(1-methylpiperidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole is CN1CCCCC1C1NC2CCCCC2S1.
What is the InChIKey of 2-(1-methylpiperidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole?
The InChIKey is IJQKTCSNCTTWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-15-9-5-4-7-11(15)13-14-10-6-2-3-8-12(10)16-13/h10-14H,2-9H2,1H3.
What are the key properties of 2-(1-methylpiperidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole?
2-(1-methylpiperidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole has a molecular weight of 240.42 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole is sourced from PubChem (CID 24870181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).