1-[(1R,4R)-5-[2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C22H22ClN3O3S — CID 67206995

IUPAC1-[(1R,4R)-5-[2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1C[C@H]2C[C@@H]1CN2CCOc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C22H22ClN3O3S/c1-14(27)26-13-16-11-17(26)12-25(16)8-9-28-18-3-5-19(6-4-18)29-22-24-20-7-2-15(23)10-21(20)30-22/h2-7,10,16-17H,8-9,11-13H2,1H3/t16-,17-/m1/s1
InChIKeyWGBGNSRUFSWKNE-IAGOWNOFSA-N
MW443.96 g/mol
LogP4.43
Rot. Bonds6

About 1-[(1R,4R)-5-[2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

1-[(1R,4R)-5-[2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 67206995) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is 1-[(1R,4R)-5-[2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,4R)-5-[2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID67206995
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name1-[(1R,4R)-5-[2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1C[C@H]2C[C@@H]1CN2CCOc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C22H22ClN3O3S/c1-14(27)26-13-16-11-17(26)12-25(16)8-9-28-18-3-5-19(6-4-18)29-22-24-20-7-2-15(23)10-21(20)30-22/h2-7,10,16-17H,8-9,11-13H2,1H3/t16-,17-/m1/s1
InChIKeyWGBGNSRUFSWKNE-IAGOWNOFSA-N
XLogP4.43
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,4R)-5-[2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]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-[(1R,4R)-5-[2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 1-[(1R,4R)-5-[2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 67206995) is 1-[(1R,4R)-5-[2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[(1R,4R)-5-[2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 1-[(1R,4R)-5-[2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is CC(=O)N1C[C@H]2C[C@@H]1CN2CCOc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of 1-[(1R,4R)-5-[2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is WGBGNSRUFSWKNE-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-14(27)26-13-16-11-17(26)12-25(16)8-9-28-18-3-5-19(6-4-18)29-22-24-20-7-2-15(23)10-21(20)30-22/h2-7,10,16-17H,8-9,11-13H2,1H3/t16-,17-/m1/s1.
What are the key properties of 1-[(1R,4R)-5-[2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
1-[(1R,4R)-5-[2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 443.96 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4R)-5-[2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 67206995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).