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1-[[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methyl]piperidin-4-ol

C25H31N5OS — CID 155527539

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methyl]piperidin-4-ol
SMILESOC1CCN(Cc2ccc(-c3ccc(-c4cn([C@H]5CN6CCC5CC6)nn4)s3)cc2)CC1
InChIInChI=1S/C25H31N5OS/c31-21-9-13-28(14-10-21)15-18-1-3-20(4-2-18)24-5-6-25(32-24)22-16-30(27-26-22)23-17-29-11-7-19(23)8-12-29/h1-6,16,19,21,23,31H,7-15,17H2/t23-/m0/s1
InChIKeyJVALVQDDPZUUGG-QHCPKHFHSA-N
MW449.62 g/mol
LogP3.90
Rot. Bonds5

About 1-[[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methyl]piperidin-4-ol

1-[[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methyl]piperidin-4-ol (PubChem CID 155527539) has the molecular formula C25H31N5OS and a molecular weight of 449.62 g/mol. Its IUPAC name is 1-[[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methyl]piperidin-4-ol
PubChem CID155527539
Molecular FormulaC25H31N5OS
Molecular Weight449.62 g/mol
Exact Mass449.22
IUPAC Name1-[[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methyl]piperidin-4-ol
SMILESOC1CCN(Cc2ccc(-c3ccc(-c4cn([C@H]5CN6CCC5CC6)nn4)s3)cc2)CC1
InChIInChI=1S/C25H31N5OS/c31-21-9-13-28(14-10-21)15-18-1-3-20(4-2-18)24-5-6-25(32-24)22-16-30(27-26-22)23-17-29-11-7-19(23)8-12-29/h1-6,16,19,21,23,31H,7-15,17H2/t23-/m0/s1
InChIKeyJVALVQDDPZUUGG-QHCPKHFHSA-N
XLogP3.90
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methyl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methyl]piperidin-4-ol (CID 155527539) is 1-[[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methyl]piperidin-4-ol is OC1CCN(Cc2ccc(-c3ccc(-c4cn([C@H]5CN6CCC5CC6)nn4)s3)cc2)CC1.
What is the InChIKey of 1-[[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methyl]piperidin-4-ol?
The InChIKey is JVALVQDDPZUUGG-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N5OS/c31-21-9-13-28(14-10-21)15-18-1-3-20(4-2-18)24-5-6-25(32-24)22-16-30(27-26-22)23-17-29-11-7-19(23)8-12-29/h1-6,16,19,21,23,31H,7-15,17H2/t23-/m0/s1.
What are the key properties of 1-[[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methyl]piperidin-4-ol?
1-[[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methyl]piperidin-4-ol has a molecular weight of 449.62 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 155527539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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