N-[2-fluoro-4-[3-(oxan-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine

C22H19FN4O2S — CID 59351278

IUPACN-[2-fluoro-4-[3-(oxan-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
SMILESFc1cc(Oc2nccnc2C2CCOCC2)ccc1Nc1nc2ccccc2s1
InChIInChI=1S/C22H19FN4O2S/c23-16-13-15(29-21-20(24-9-10-25-21)14-7-11-28-12-8-14)5-6-17(16)26-22-27-18-3-1-2-4-19(18)30-22/h1-6,9-10,13-14H,7-8,11-12H2,(H,26,27)
InChIKeyQHVJMPHJSJZSJT-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.66
Rot. Bonds5

About N-[2-fluoro-4-[3-(oxan-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine

N-[2-fluoro-4-[3-(oxan-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine (PubChem CID 59351278) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[2-fluoro-4-[3-(oxan-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[2-fluoro-4-[3-(oxan-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
PubChem CID59351278
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC NameN-[2-fluoro-4-[3-(oxan-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
SMILESFc1cc(Oc2nccnc2C2CCOCC2)ccc1Nc1nc2ccccc2s1
InChIInChI=1S/C22H19FN4O2S/c23-16-13-15(29-21-20(24-9-10-25-21)14-7-11-28-12-8-14)5-6-17(16)26-22-27-18-3-1-2-4-19(18)30-22/h1-6,9-10,13-14H,7-8,11-12H2,(H,26,27)
InChIKeyQHVJMPHJSJZSJT-UHFFFAOYSA-N
XLogP5.66
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[3-(oxan-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[2-fluoro-4-[3-(oxan-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine (CID 59351278) is N-[2-fluoro-4-[3-(oxan-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[2-fluoro-4-[3-(oxan-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[2-fluoro-4-[3-(oxan-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine is Fc1cc(Oc2nccnc2C2CCOCC2)ccc1Nc1nc2ccccc2s1.
What is the InChIKey of N-[2-fluoro-4-[3-(oxan-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine?
The InChIKey is QHVJMPHJSJZSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c23-16-13-15(29-21-20(24-9-10-25-21)14-7-11-28-12-8-14)5-6-17(16)26-22-27-18-3-1-2-4-19(18)30-22/h1-6,9-10,13-14H,7-8,11-12H2,(H,26,27).
What are the key properties of N-[2-fluoro-4-[3-(oxan-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine?
N-[2-fluoro-4-[3-(oxan-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine has a molecular weight of 422.49 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[3-(oxan-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 59351278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).