(3R)-3-[4-[5-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane

C21H22N4OS — CID 155526733

IUPAC(3R)-3-[4-[5-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESc1cc2c(cc1-c1ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s1)CCO2
InChIInChI=1S/C21H22N4OS/c1-2-19-15(7-10-26-19)11-16(1)20-3-4-21(27-20)17-12-25(23-22-17)18-13-24-8-5-14(18)6-9-24/h1-4,11-12,14,18H,5-10,13H2/t18-/m0/s1
InChIKeyCCKRSWQGMZMGMF-SFHVURJKSA-N
MW378.50 g/mol
LogP3.88
Rot. Bonds3

About (3R)-3-[4-[5-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane

(3R)-3-[4-[5-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 155526733) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is (3R)-3-[4-[5-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[4-[5-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID155526733
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name(3R)-3-[4-[5-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESc1cc2c(cc1-c1ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s1)CCO2
InChIInChI=1S/C21H22N4OS/c1-2-19-15(7-10-26-19)11-16(1)20-3-4-21(27-20)17-12-25(23-22-17)18-13-24-8-5-14(18)6-9-24/h1-4,11-12,14,18H,5-10,13H2/t18-/m0/s1
InChIKeyCCKRSWQGMZMGMF-SFHVURJKSA-N
XLogP3.88
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[5-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[4-[5-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (CID 155526733) is (3R)-3-[4-[5-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[4-[5-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[4-[5-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is c1cc2c(cc1-c1ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s1)CCO2.
What is the InChIKey of (3R)-3-[4-[5-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is CCKRSWQGMZMGMF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-2-19-15(7-10-26-19)11-16(1)20-3-4-21(27-20)17-12-25(23-22-17)18-13-24-8-5-14(18)6-9-24/h1-4,11-12,14,18H,5-10,13H2/t18-/m0/s1.
What are the key properties of (3R)-3-[4-[5-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
(3R)-3-[4-[5-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 378.50 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[5-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 155526733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).