3-[4-[3-(4-fluorooxan-4-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole

C22H20FN3O2S — CID 141270463

IUPAC3-[4-[3-(4-fluorooxan-4-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole
SMILESFC1(c2nccnc2Oc2ccc(N3CSc4ccccc43)cc2)CCOCC1
InChIInChI=1S/C22H20FN3O2S/c23-22(9-13-27-14-10-22)20-21(25-12-11-24-20)28-17-7-5-16(6-8-17)26-15-29-19-4-2-1-3-18(19)26/h1-8,11-12H,9-10,13-15H2
InChIKeyRBXRYOXKZQNQPG-UHFFFAOYSA-N
MW409.49 g/mol
LogP5.45
Rot. Bonds4

About 3-[4-[3-(4-fluorooxan-4-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole

3-[4-[3-(4-fluorooxan-4-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole (PubChem CID 141270463) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-[4-[3-(4-fluorooxan-4-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole.

Molecular Properties

Compound Name3-[4-[3-(4-fluorooxan-4-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole
PubChem CID141270463
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name3-[4-[3-(4-fluorooxan-4-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole
SMILESFC1(c2nccnc2Oc2ccc(N3CSc4ccccc43)cc2)CCOCC1
InChIInChI=1S/C22H20FN3O2S/c23-22(9-13-27-14-10-22)20-21(25-12-11-24-20)28-17-7-5-16(6-8-17)26-15-29-19-4-2-1-3-18(19)26/h1-8,11-12H,9-10,13-15H2
InChIKeyRBXRYOXKZQNQPG-UHFFFAOYSA-N
XLogP5.45
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-fluorooxan-4-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole?
The IUPAC name of 3-[4-[3-(4-fluorooxan-4-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole (CID 141270463) is 3-[4-[3-(4-fluorooxan-4-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole.
What is the SMILES notation for 3-[4-[3-(4-fluorooxan-4-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole?
The canonical SMILES for 3-[4-[3-(4-fluorooxan-4-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole is FC1(c2nccnc2Oc2ccc(N3CSc4ccccc43)cc2)CCOCC1.
What is the InChIKey of 3-[4-[3-(4-fluorooxan-4-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole?
The InChIKey is RBXRYOXKZQNQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c23-22(9-13-27-14-10-22)20-21(25-12-11-24-20)28-17-7-5-16(6-8-17)26-15-29-19-4-2-1-3-18(19)26/h1-8,11-12H,9-10,13-15H2.
What are the key properties of 3-[4-[3-(4-fluorooxan-4-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole?
3-[4-[3-(4-fluorooxan-4-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole has a molecular weight of 409.49 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-fluorooxan-4-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole is sourced from PubChem (CID 141270463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).