2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

C19H24N2OS2 — CID 7865383

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)CSc2nc3ccccc3s2)C1
InChIInChI=1S/C19H24N2OS2/c1-18(2)8-13-9-19(3,11-18)12-21(13)16(22)10-23-17-20-14-6-4-5-7-15(14)24-17/h4-7,13H,8-12H2,1-3H3/t13-,19-/m0/s1
InChIKeyASCHBSOJZVQRBZ-DJJJIMSYSA-N
MW360.55 g/mol
LogP4.82
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (PubChem CID 7865383) has the molecular formula C19H24N2OS2 and a molecular weight of 360.55 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
PubChem CID7865383
Molecular FormulaC19H24N2OS2
Molecular Weight360.55 g/mol
Exact Mass360.13
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)CSc2nc3ccccc3s2)C1
InChIInChI=1S/C19H24N2OS2/c1-18(2)8-13-9-19(3,11-18)12-21(13)16(22)10-23-17-20-14-6-4-5-7-15(14)24-17/h4-7,13H,8-12H2,1-3H3/t13-,19-/m0/s1
InChIKeyASCHBSOJZVQRBZ-DJJJIMSYSA-N
XLogP4.82
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 4857862
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2364049
3-(3,5-dimethylphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one
CID 23987164
2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3154303
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 3420218
(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61136201
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid
CID 43241042
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2407321
3-(3-methoxyphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one
CID 23935366
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(5R)-5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl]ethanone
CID 726967
S-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]azetidin-3-yl] ethanethioate
CID 142668609
(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-2-carboxamide
CID 9006524

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (CID 7865383) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is CC1(C)C[C@H]2C[C@](C)(CN2C(=O)CSc2nc3ccccc3s2)C1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The InChIKey is ASCHBSOJZVQRBZ-DJJJIMSYSA-N. The full InChI is InChI=1S/C19H24N2OS2/c1-18(2)8-13-9-19(3,11-18)12-21(13)16(22)10-23-17-20-14-6-4-5-7-15(14)24-17/h4-7,13H,8-12H2,1-3H3/t13-,19-/m0/s1.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone has a molecular weight of 360.55 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is sourced from PubChem (CID 7865383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).