2-(1H-indol-5-yl)-5-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1,3,4-thiadiazole

C23H23N5OS — CID 171350013

IUPAC2-(1H-indol-5-yl)-5-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1,3,4-thiadiazole
SMILESc1cncc(C[C@@H]2[C@@H](Oc3nnc(-c4ccc5[nH]ccc5c4)s3)C3CCN2CC3)c1
InChIInChI=1S/C23H23N5OS/c1-2-15(14-24-8-1)12-20-21(16-6-10-28(20)11-7-16)29-23-27-26-22(30-23)18-3-4-19-17(13-18)5-9-25-19/h1-5,8-9,13-14,16,20-21,25H,6-7,10-12H2/t20-,21+/m1/s1
InChIKeyADPGBLDMLCUZBX-RTWAWAEBSA-N
MW417.54 g/mol
LogP4.17
Rot. Bonds5

About 2-(1H-indol-5-yl)-5-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1,3,4-thiadiazole

2-(1H-indol-5-yl)-5-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1,3,4-thiadiazole (PubChem CID 171350013) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 2-(1H-indol-5-yl)-5-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1H-indol-5-yl)-5-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1,3,4-thiadiazole
PubChem CID171350013
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name2-(1H-indol-5-yl)-5-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1,3,4-thiadiazole
SMILESc1cncc(C[C@@H]2[C@@H](Oc3nnc(-c4ccc5[nH]ccc5c4)s3)C3CCN2CC3)c1
InChIInChI=1S/C23H23N5OS/c1-2-15(14-24-8-1)12-20-21(16-6-10-28(20)11-7-16)29-23-27-26-22(30-23)18-3-4-19-17(13-18)5-9-25-19/h1-5,8-9,13-14,16,20-21,25H,6-7,10-12H2/t20-,21+/m1/s1
InChIKeyADPGBLDMLCUZBX-RTWAWAEBSA-N
XLogP4.17
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1H-indol-5-yl)-5-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1,3,4-thiadiazole with MolForge

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Related Compounds

CID 87950120
CID 87950120
4-methylsulfanyl-2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline
CID 141325762
(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 52988001
2-(1H-indol-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole;bis(4-methylbenzenesulfonic acid)
CID 87200098
5-[5-[(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)oxy]-2-pyridinyl]-1H-indole
CID 50915100
3-(1-benzofuran-2-yl)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane
CID 71147626
[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluorophenyl)carbamate
CID 10066786
[(2R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate
CID 176872095
[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-bromophenyl)carbamate
CID 10024910
3-benzo[e][1]benzofuran-2-yl-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane
CID 141325764
[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-pentylcarbamate
CID 66776189
[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)carbamate
CID 10316177

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-5-yl)-5-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1,3,4-thiadiazole?
The IUPAC name of 2-(1H-indol-5-yl)-5-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1,3,4-thiadiazole (CID 171350013) is 2-(1H-indol-5-yl)-5-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1H-indol-5-yl)-5-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1,3,4-thiadiazole?
The canonical SMILES for 2-(1H-indol-5-yl)-5-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1,3,4-thiadiazole is c1cncc(C[C@@H]2[C@@H](Oc3nnc(-c4ccc5[nH]ccc5c4)s3)C3CCN2CC3)c1.
What is the InChIKey of 2-(1H-indol-5-yl)-5-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1,3,4-thiadiazole?
The InChIKey is ADPGBLDMLCUZBX-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-2-15(14-24-8-1)12-20-21(16-6-10-28(20)11-7-16)29-23-27-26-22(30-23)18-3-4-19-17(13-18)5-9-25-19/h1-5,8-9,13-14,16,20-21,25H,6-7,10-12H2/t20-,21+/m1/s1.
What are the key properties of 2-(1H-indol-5-yl)-5-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1,3,4-thiadiazole?
2-(1H-indol-5-yl)-5-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1,3,4-thiadiazole has a molecular weight of 417.54 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-5-yl)-5-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1,3,4-thiadiazole is sourced from PubChem (CID 171350013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).