(3R)-3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane

C21H22N4O2S — CID 155531827

IUPAC(3R)-3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESc1cc2c(cc1-c1ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s1)OCCO2
InChIInChI=1S/C21H22N4O2S/c1-2-18-19(27-10-9-26-18)11-15(1)20-3-4-21(28-20)16-12-25(23-22-16)17-13-24-7-5-14(17)6-8-24/h1-4,11-12,14,17H,5-10,13H2/t17-/m0/s1
InChIKeyDCUFECCNZTZPRV-KRWDZBQOSA-N
MW394.50 g/mol
LogP3.71
Rot. Bonds3

About (3R)-3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane

(3R)-3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 155531827) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is (3R)-3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID155531827
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name(3R)-3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESc1cc2c(cc1-c1ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s1)OCCO2
InChIInChI=1S/C21H22N4O2S/c1-2-18-19(27-10-9-26-18)11-15(1)20-3-4-21(28-20)16-12-25(23-22-16)17-13-24-7-5-14(17)6-8-24/h1-4,11-12,14,17H,5-10,13H2/t17-/m0/s1
InChIKeyDCUFECCNZTZPRV-KRWDZBQOSA-N
XLogP3.71
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (CID 155531827) is (3R)-3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-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-1,4-benzodioxin-6-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is c1cc2c(cc1-c1ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s1)OCCO2.
What is the InChIKey of (3R)-3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is DCUFECCNZTZPRV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-2-18-19(27-10-9-26-18)11-15(1)20-3-4-21(28-20)16-12-25(23-22-16)17-13-24-7-5-14(17)6-8-24/h1-4,11-12,14,17H,5-10,13H2/t17-/m0/s1.
What are the key properties of (3R)-3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
(3R)-3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 394.50 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 155531827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).