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

C35H42ClN5O3S2 — CID 158298344

About 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

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 (PubChem CID 158298344) has the molecular formula C35H42ClN5O3S2 and a molecular weight of 680.34 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158298344
• Molecular Formula: C35H42ClN5O3S2
• Molecular Weight: 680.34 g/mol
• Exact Mass: 679.24
• IUPAC Name: 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
• SMILES: Cl.N[C@@H]1C2CCN(CC2)C12CC2.O=C(C[C@@H]1C2CCN(CC2)C12CC2)c1nc2ccccc2s1.O=C=O.c1ccc2scnc2c1
• InChI: InChI=1S/C18H20N2OS.C9H16N2.C7H5NS.CO2.ClH/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;10-8-7-1-5-11(6-2-7)9(8)3-4-9;1-2-4-7-6(3-1)8-5-9-7;2-1-3;/h1-4,12-13H,5-11H2;7-8H,1-6,10H2;1-5H;;1H/t13-;8-;;;/m11.../s1
• InChIKey: UTASRHIKAGINQG-NPUOJYIUSA-N
• XLogP: 6.45
• TPSA: 109.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.34
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cl.N[C@@H]1C2CCN(CC2)C12CC2.O=C(C[C@@H]1C2CCN(CC2)C12CC2)c1nc2ccccc2s1.O=C=O.c1ccc2scnc2c1.

What is the InChIKey of 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?

The InChIKey is UTASRHIKAGINQG-NPUOJYIUSA-N. The full InChI is InChI=1S/C18H20N2OS.C9H16N2.C7H5NS.CO2.ClH/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;10-8-7-1-5-11(6-2-7)9(8)3-4-9;1-2-4-7-6(3-1)8-5-9-7;2-1-3;/h1-4,12-13H,5-11H2;7-8H,1-6,10H2;1-5H;;1H/t13-;8-;;;/m11.../s1.

What are the key properties of 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?

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 has a molecular weight of 680.34 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158298344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).