1-[3-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone

C22H24N4O2S — CID 76639092

IUPAC1-[3-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCC(=O)N1C2CCC1CN(CCc1ccc(Oc3nc4ncccc4s3)cc1)C2
InChIInChI=1S/C22H24N4O2S/c1-15(27)26-17-6-7-18(26)14-25(13-17)12-10-16-4-8-19(9-5-16)28-22-24-21-20(29-22)3-2-11-23-21/h2-5,8-9,11,17-18H,6-7,10,12-14H2,1H3
InChIKeyGNBHTJQETIMDRP-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.72
Rot. Bonds5

About 1-[3-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone

1-[3-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 76639092) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 1-[3-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
PubChem CID76639092
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name1-[3-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCC(=O)N1C2CCC1CN(CCc1ccc(Oc3nc4ncccc4s3)cc1)C2
InChIInChI=1S/C22H24N4O2S/c1-15(27)26-17-6-7-18(26)14-25(13-17)12-10-16-4-8-19(9-5-16)28-22-24-21-20(29-22)3-2-11-23-21/h2-5,8-9,11,17-18H,6-7,10,12-14H2,1H3
InChIKeyGNBHTJQETIMDRP-UHFFFAOYSA-N
XLogP3.72
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?
The IUPAC name of 1-[3-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone (CID 76639092) is 1-[3-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone.
What is the SMILES notation for 1-[3-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?
The canonical SMILES for 1-[3-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone is CC(=O)N1C2CCC1CN(CCc1ccc(Oc3nc4ncccc4s3)cc1)C2.
What is the InChIKey of 1-[3-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?
The InChIKey is GNBHTJQETIMDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-15(27)26-17-6-7-18(26)14-25(13-17)12-10-16-4-8-19(9-5-16)28-22-24-21-20(29-22)3-2-11-23-21/h2-5,8-9,11,17-18H,6-7,10,12-14H2,1H3.
What are the key properties of 1-[3-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?
1-[3-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 408.53 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 76639092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).