1-[(1S,4R)-5-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C21H20FN3O2S — CID 54575599

IUPAC1-[(1S,4R)-5-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1C[C@H]2C[C@H]1CN2Cc1ccc(Oc2nc3c(F)cccc3s2)cc1
InChIInChI=1S/C21H20FN3O2S/c1-13(26)25-12-15-9-16(25)11-24(15)10-14-5-7-17(8-6-14)27-21-23-20-18(22)3-2-4-19(20)28-21/h2-8,15-16H,9-12H2,1H3/t15-,16+/m1/s1
InChIKeyXJSSQCXWTIUABG-CVEARBPZSA-N
MW397.48 g/mol
LogP4.03
Rot. Bonds4

About 1-[(1S,4R)-5-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

1-[(1S,4R)-5-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 54575599) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[(1S,4R)-5-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4R)-5-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID54575599
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC Name1-[(1S,4R)-5-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1C[C@H]2C[C@H]1CN2Cc1ccc(Oc2nc3c(F)cccc3s2)cc1
InChIInChI=1S/C21H20FN3O2S/c1-13(26)25-12-15-9-16(25)11-24(15)10-14-5-7-17(8-6-14)27-21-23-20-18(22)3-2-4-19(20)28-21/h2-8,15-16H,9-12H2,1H3/t15-,16+/m1/s1
InChIKeyXJSSQCXWTIUABG-CVEARBPZSA-N
XLogP4.03
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,4R)-5-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-5-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 1-[(1S,4R)-5-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 54575599) is 1-[(1S,4R)-5-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,4R)-5-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 1-[(1S,4R)-5-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is CC(=O)N1C[C@H]2C[C@H]1CN2Cc1ccc(Oc2nc3c(F)cccc3s2)cc1.
What is the InChIKey of 1-[(1S,4R)-5-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is XJSSQCXWTIUABG-CVEARBPZSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c1-13(26)25-12-15-9-16(25)11-24(15)10-14-5-7-17(8-6-14)27-21-23-20-18(22)3-2-4-19(20)28-21/h2-8,15-16H,9-12H2,1H3/t15-,16+/m1/s1.
What are the key properties of 1-[(1S,4R)-5-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
1-[(1S,4R)-5-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 397.48 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-5-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 54575599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).