3-pyridin-4-yl-5-(8-thiophen-2-ylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazole

C18H18N4O3S2 — CID 171148653

IUPAC3-pyridin-4-yl-5-(8-thiophen-2-ylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazole
SMILESO=S(=O)(c1cccs1)N1C2CCC1CC(c1nc(-c3ccncc3)no1)C2
InChIInChI=1S/C18H18N4O3S2/c23-27(24,16-2-1-9-26-16)22-14-3-4-15(22)11-13(10-14)18-20-17(21-25-18)12-5-7-19-8-6-12/h1-2,5-9,13-15H,3-4,10-11H2
InChIKeySKESSRCNTWYZEA-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.29
Rot. Bonds4

About 3-pyridin-4-yl-5-(8-thiophen-2-ylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazole

3-pyridin-4-yl-5-(8-thiophen-2-ylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazole (PubChem CID 171148653) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-pyridin-4-yl-5-(8-thiophen-2-ylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-pyridin-4-yl-5-(8-thiophen-2-ylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazole
PubChem CID171148653
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC Name3-pyridin-4-yl-5-(8-thiophen-2-ylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazole
SMILESO=S(=O)(c1cccs1)N1C2CCC1CC(c1nc(-c3ccncc3)no1)C2
InChIInChI=1S/C18H18N4O3S2/c23-27(24,16-2-1-9-26-16)22-14-3-4-15(22)11-13(10-14)18-20-17(21-25-18)12-5-7-19-8-6-12/h1-2,5-9,13-15H,3-4,10-11H2
InChIKeySKESSRCNTWYZEA-UHFFFAOYSA-N
XLogP3.29
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[8-(3-fluoro-4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 171148687
3-phenyl-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 92875105
3-(3-methylphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 42585272
(1S,11R,13R)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-thiophen-2-ylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110200726
3-(3,4-dimethoxyphenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 30848894
1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 87051841
3-(1,3-benzodioxol-5-yl)-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 92875106
3-(3-methoxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole
CID 45498956
5-[8-(3-fluoro-4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 171148663
5-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 24731368
5-(1-cyclohexylazetidin-3-yl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 128791883
5-(azetidin-3-yl)-3-pyridin-4-yl-1,2,4-oxadiazole;dihydrochloride
CID 71778820

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-5-(8-thiophen-2-ylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-pyridin-4-yl-5-(8-thiophen-2-ylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazole (CID 171148653) is 3-pyridin-4-yl-5-(8-thiophen-2-ylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-pyridin-4-yl-5-(8-thiophen-2-ylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-pyridin-4-yl-5-(8-thiophen-2-ylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazole is O=S(=O)(c1cccs1)N1C2CCC1CC(c1nc(-c3ccncc3)no1)C2.
What is the InChIKey of 3-pyridin-4-yl-5-(8-thiophen-2-ylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazole?
The InChIKey is SKESSRCNTWYZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c23-27(24,16-2-1-9-26-16)22-14-3-4-15(22)11-13(10-14)18-20-17(21-25-18)12-5-7-19-8-6-12/h1-2,5-9,13-15H,3-4,10-11H2.
What are the key properties of 3-pyridin-4-yl-5-(8-thiophen-2-ylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazole?
3-pyridin-4-yl-5-(8-thiophen-2-ylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazole has a molecular weight of 402.50 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-5-(8-thiophen-2-ylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 171148653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).