6-methoxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1,2-benzothiazole

C16H22N2OS — CID 141138906

IUPAC6-methoxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1,2-benzothiazole
SMILESCOc1ccc2c(c1)SN(C1CC3CCC(C1)N3C)C2
InChIInChI=1S/C16H22N2OS/c1-17-12-4-5-13(17)8-14(7-12)18-10-11-3-6-15(19-2)9-16(11)20-18/h3,6,9,12-14H,4-5,7-8,10H2,1-2H3
InChIKeyDFTJUGXSHFPFLF-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.14
Rot. Bonds2

About 6-methoxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1,2-benzothiazole

6-methoxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1,2-benzothiazole (PubChem CID 141138906) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 6-methoxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1,2-benzothiazole.

Molecular Properties

Compound Name6-methoxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1,2-benzothiazole
PubChem CID141138906
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name6-methoxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1,2-benzothiazole
SMILESCOc1ccc2c(c1)SN(C1CC3CCC(C1)N3C)C2
InChIInChI=1S/C16H22N2OS/c1-17-12-4-5-13(17)8-14(7-12)18-10-11-3-6-15(19-2)9-16(11)20-18/h3,6,9,12-14H,4-5,7-8,10H2,1-2H3
InChIKeyDFTJUGXSHFPFLF-UHFFFAOYSA-N
XLogP3.14
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-methoxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1,2-benzothiazole with MolForge

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Related Compounds

(1S,5R)-3-(6-methoxynaphthalen-2-yl)oxy-8-methyl-8-azabicyclo[3.2.1]octane
CID 66933157
5-methoxy-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]aniline
CID 59353025
(1S,5R)-3-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 70590844
3-(5-methoxy-3H-1,2-benzothiazol-2-yl)piperidine-2,6-dione
CID 146350908
6-methoxy-15-methyl-15-azatetracyclo[10.2.1.02,10.04,9]pentadeca-4(9),5,7-triene
CID 53461554
6,16-dimethoxy-11-methyl-11-azatricyclo[12.4.0.03,8]octadeca-1(14),3(8),4,6,15,17-hexaene
CID 11573806
3-(2-fluoro-5-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 171961585
6-cyclobutyl-3,9-dimethoxy-5,7-dihydrobenzo[d][2]benzazepine;ethane
CID 164597946
6-methoxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2,1-benzothiazole-3-carboxamide;hydrochloride
CID 69371819
formic acid;1-(6-methoxy-1,2-benzothiazol-3-yl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 161291162
8-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid
CID 68639724
3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79174330

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1,2-benzothiazole?
The IUPAC name of 6-methoxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1,2-benzothiazole (CID 141138906) is 6-methoxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1,2-benzothiazole.
What is the SMILES notation for 6-methoxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1,2-benzothiazole?
The canonical SMILES for 6-methoxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1,2-benzothiazole is COc1ccc2c(c1)SN(C1CC3CCC(C1)N3C)C2.
What is the InChIKey of 6-methoxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1,2-benzothiazole?
The InChIKey is DFTJUGXSHFPFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-17-12-4-5-13(17)8-14(7-12)18-10-11-3-6-15(19-2)9-16(11)20-18/h3,6,9,12-14H,4-5,7-8,10H2,1-2H3.
What are the key properties of 6-methoxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1,2-benzothiazole?
6-methoxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1,2-benzothiazole has a molecular weight of 290.43 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1,2-benzothiazole is sourced from PubChem (CID 141138906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).