5-[1-[7-[(6-fluoro-2-pyridinyl)oxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole

C24H22FN3OS — CID 146412426

IUPAC5-[1-[7-[(6-fluoro-2-pyridinyl)oxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole
SMILESCC(c1ccc2scnc2c1)N1CCc2ccc(Oc3cccc(F)n3)cc2CC1
InChIInChI=1S/C24H22FN3OS/c1-16(18-6-8-22-21(14-18)26-15-30-22)28-11-9-17-5-7-20(13-19(17)10-12-28)29-24-4-2-3-23(25)27-24/h2-8,13-16H,9-12H2,1H3
InChIKeyBBWYAGAGIUDZSV-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.78
Rot. Bonds4

About 5-[1-[7-[(6-fluoro-2-pyridinyl)oxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole

5-[1-[7-[(6-fluoro-2-pyridinyl)oxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole (PubChem CID 146412426) has the molecular formula C24H22FN3OS and a molecular weight of 419.53 g/mol. Its IUPAC name is 5-[1-[7-[(6-fluoro-2-pyridinyl)oxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-[1-[7-[(6-fluoro-2-pyridinyl)oxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole
PubChem CID146412426
Molecular FormulaC24H22FN3OS
Molecular Weight419.53 g/mol
Exact Mass419.15
IUPAC Name5-[1-[7-[(6-fluoro-2-pyridinyl)oxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole
SMILESCC(c1ccc2scnc2c1)N1CCc2ccc(Oc3cccc(F)n3)cc2CC1
InChIInChI=1S/C24H22FN3OS/c1-16(18-6-8-22-21(14-18)26-15-30-22)28-11-9-17-5-7-20(13-19(17)10-12-28)29-24-4-2-3-23(25)27-24/h2-8,13-16H,9-12H2,1H3
InChIKeyBBWYAGAGIUDZSV-UHFFFAOYSA-N
XLogP5.78
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[7-[(6-fluoro-2-pyridinyl)oxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole?
The IUPAC name of 5-[1-[7-[(6-fluoro-2-pyridinyl)oxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole (CID 146412426) is 5-[1-[7-[(6-fluoro-2-pyridinyl)oxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole.
What is the SMILES notation for 5-[1-[7-[(6-fluoro-2-pyridinyl)oxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole?
The canonical SMILES for 5-[1-[7-[(6-fluoro-2-pyridinyl)oxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole is CC(c1ccc2scnc2c1)N1CCc2ccc(Oc3cccc(F)n3)cc2CC1.
What is the InChIKey of 5-[1-[7-[(6-fluoro-2-pyridinyl)oxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole?
The InChIKey is BBWYAGAGIUDZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3OS/c1-16(18-6-8-22-21(14-18)26-15-30-22)28-11-9-17-5-7-20(13-19(17)10-12-28)29-24-4-2-3-23(25)27-24/h2-8,13-16H,9-12H2,1H3.
What are the key properties of 5-[1-[7-[(6-fluoro-2-pyridinyl)oxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole?
5-[1-[7-[(6-fluoro-2-pyridinyl)oxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole has a molecular weight of 419.53 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[7-[(6-fluoro-2-pyridinyl)oxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole is sourced from PubChem (CID 146412426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).