(3R)-3-[4-[5-[3-(piperidin-1-ylmethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane

C25H31N5S — CID 155525284

IUPAC(3R)-3-[4-[5-[3-(piperidin-1-ylmethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESc1cc(CN2CCCCC2)cc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)c1
InChIInChI=1S/C25H31N5S/c1-2-11-28(12-3-1)16-19-5-4-6-21(15-19)24-7-8-25(31-24)22-17-30(27-26-22)23-18-29-13-9-20(23)10-14-29/h4-8,15,17,20,23H,1-3,9-14,16,18H2/t23-/m0/s1
InChIKeyXTNDWYMKDRTBHT-QHCPKHFHSA-N
MW433.63 g/mol
LogP4.93
Rot. Bonds5

About (3R)-3-[4-[5-[3-(piperidin-1-ylmethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane

(3R)-3-[4-[5-[3-(piperidin-1-ylmethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 155525284) has the molecular formula C25H31N5S and a molecular weight of 433.63 g/mol. Its IUPAC name is (3R)-3-[4-[5-[3-(piperidin-1-ylmethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[4-[5-[3-(piperidin-1-ylmethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID155525284
Molecular FormulaC25H31N5S
Molecular Weight433.63 g/mol
Exact Mass433.23
IUPAC Name(3R)-3-[4-[5-[3-(piperidin-1-ylmethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESc1cc(CN2CCCCC2)cc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)c1
InChIInChI=1S/C25H31N5S/c1-2-11-28(12-3-1)16-19-5-4-6-21(15-19)24-7-8-25(31-24)22-17-30(27-26-22)23-18-29-13-9-20(23)10-14-29/h4-8,15,17,20,23H,1-3,9-14,16,18H2/t23-/m0/s1
InChIKeyXTNDWYMKDRTBHT-QHCPKHFHSA-N
XLogP4.93
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.63
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-[4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70675786
[5-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]thiophen-2-yl]methanol
CID 70981433
(3R)-3-[4-[5-[4-(piperidin-1-ylmethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 89943585
4-[[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methyl]morpholine
CID 89949439
[3-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methanol
CID 89949440
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
[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methanamine
CID 155556689
(3R)-3-[4-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70979931
(3R)-3-[4-(5-phenylthiophen-2-yl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70980788
(3R)-3-[4-(4-thiophen-2-ylphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70981645
(3R)-3-[4-[5-[3-(fluoromethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 89943615
(3R)-3-[4-[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 89943698

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[5-[3-(piperidin-1-ylmethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[4-[5-[3-(piperidin-1-ylmethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (CID 155525284) is (3R)-3-[4-[5-[3-(piperidin-1-ylmethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[4-[5-[3-(piperidin-1-ylmethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[4-[5-[3-(piperidin-1-ylmethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is c1cc(CN2CCCCC2)cc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)c1.
What is the InChIKey of (3R)-3-[4-[5-[3-(piperidin-1-ylmethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is XTNDWYMKDRTBHT-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N5S/c1-2-11-28(12-3-1)16-19-5-4-6-21(15-19)24-7-8-25(31-24)22-17-30(27-26-22)23-18-29-13-9-20(23)10-14-29/h4-8,15,17,20,23H,1-3,9-14,16,18H2/t23-/m0/s1.
What are the key properties of (3R)-3-[4-[5-[3-(piperidin-1-ylmethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
(3R)-3-[4-[5-[3-(piperidin-1-ylmethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 433.63 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[5-[3-(piperidin-1-ylmethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 155525284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).