1-[5-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C21H22N4O2S — CID 67260498

IUPAC1-[5-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1CC2CC1CN2CCc1ccc(Oc2nc3ncccc3s2)cc1
InChIInChI=1S/C21H22N4O2S/c1-14(26)25-13-16-11-17(25)12-24(16)10-8-15-4-6-18(7-5-15)27-21-23-20-19(28-21)3-2-9-22-20/h2-7,9,16-17H,8,10-13H2,1H3
InChIKeyQRMXENQNOMHOSJ-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.33
Rot. Bonds5

About 1-[5-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

1-[5-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 67260498) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-[5-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID67260498
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name1-[5-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1CC2CC1CN2CCc1ccc(Oc2nc3ncccc3s2)cc1
InChIInChI=1S/C21H22N4O2S/c1-14(26)25-13-16-11-17(25)12-24(16)10-8-15-4-6-18(7-5-15)27-21-23-20-19(28-21)3-2-9-22-20/h2-7,9,16-17H,8,10-13H2,1H3
InChIKeyQRMXENQNOMHOSJ-UHFFFAOYSA-N
XLogP3.33
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[5-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 1-[5-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 67260498) is 1-[5-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is CC(=O)N1CC2CC1CN2CCc1ccc(Oc2nc3ncccc3s2)cc1.
What is the InChIKey of 1-[5-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is QRMXENQNOMHOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-14(26)25-13-16-11-17(25)12-24(16)10-8-15-4-6-18(7-5-15)27-21-23-20-19(28-21)3-2-9-22-20/h2-7,9,16-17H,8,10-13H2,1H3.
What are the key properties of 1-[5-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
1-[5-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 394.50 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 67260498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).