1-(1,3-benzothiazol-2-yl)-2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone

C18H20N2OS — CID 158298347

IUPAC1-(1,3-benzothiazol-2-yl)-2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone
SMILESO=C(C[C@H]1C2CCN(CC2)C12CC2)c1nc2ccccc2s1
InChIInChI=1S/C18H20N2OS/c21-15(17-19-14-3-1-2-4-16(14)22-17)11-13-12-5-9-20(10-6-12)18(13)7-8-18/h1-4,12-13H,5-11H2/t13-/m0/s1
InChIKeyYPPAIBCWXVSXIS-ZDUSSCGKSA-N
MW312.44 g/mol
LogP3.74
Rot. Bonds3

About 1-(1,3-benzothiazol-2-yl)-2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone

1-(1,3-benzothiazol-2-yl)-2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone (PubChem CID 158298347) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone
PubChem CID158298347
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name1-(1,3-benzothiazol-2-yl)-2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone
SMILESO=C(C[C@H]1C2CCN(CC2)C12CC2)c1nc2ccccc2s1
InChIInChI=1S/C18H20N2OS/c21-15(17-19-14-3-1-2-4-16(14)22-17)11-13-12-5-9-20(10-6-12)18(13)7-8-18/h1-4,12-13H,5-11H2/t13-/m0/s1
InChIKeyYPPAIBCWXVSXIS-ZDUSSCGKSA-N
XLogP3.74
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzothiazole;1-(1,3-benzothiazol-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;carbon dioxide;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride
CID 158298344
2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1-thieno[2,3-b]pyridin-2-ylethanone
CID 161078678
2-(azepan-2-yl)-1-(1,3-benzothiazol-2-yl)ethanone
CID 79537658
carbon dioxide;2-chloro-1-benzothiophene;1-(2-chloro-1-benzothiophen-6-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride
CID 161330051
benzyl (2S)-2-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 25221049
1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one
CID 15872236
(3S)-3-[3-(1,3-benzothiazol-2-yl)-3-oxopropyl]pyrrolidin-2-one
CID 170307610
1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one
CID 43166671
1,3-benzothiazol-2-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 121105796
(4-aminocyclohexyl)-(1,3-benzothiazol-2-yl)methanone
CID 67315824
1-(1,3-benzothiazol-2-yl)heptan-1-one
CID 166523778
1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde
CID 143934756

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone (CID 158298347) is 1-(1,3-benzothiazol-2-yl)-2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone is O=C(C[C@H]1C2CCN(CC2)C12CC2)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone?
The InChIKey is YPPAIBCWXVSXIS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N2OS/c21-15(17-19-14-3-1-2-4-16(14)22-17)11-13-12-5-9-20(10-6-12)18(13)7-8-18/h1-4,12-13H,5-11H2/t13-/m0/s1.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone?
1-(1,3-benzothiazol-2-yl)-2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone has a molecular weight of 312.44 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone is sourced from PubChem (CID 158298347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).