5-[(1R)-1-(7-pyridin-3-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole

C24H23N3S — CID 146413102

IUPAC5-[(1R)-1-(7-pyridin-3-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
SMILESC[C@H](c1ccc2scnc2c1)N1CCc2ccc(-c3cccnc3)cc2CC1
InChIInChI=1S/C24H23N3S/c1-17(19-6-7-24-23(14-19)26-16-28-24)27-11-8-18-4-5-20(13-21(18)9-12-27)22-3-2-10-25-15-22/h2-7,10,13-17H,8-9,11-12H2,1H3/t17-/m1/s1
InChIKeyWGCQYHZHCVFIMA-QGZVFWFLSA-N
MW385.54 g/mol
LogP5.52
Rot. Bonds3

About 5-[(1R)-1-(7-pyridin-3-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole

5-[(1R)-1-(7-pyridin-3-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole (PubChem CID 146413102) has the molecular formula C24H23N3S and a molecular weight of 385.54 g/mol. Its IUPAC name is 5-[(1R)-1-(7-pyridin-3-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-[(1R)-1-(7-pyridin-3-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
PubChem CID146413102
Molecular FormulaC24H23N3S
Molecular Weight385.54 g/mol
Exact Mass385.16
IUPAC Name5-[(1R)-1-(7-pyridin-3-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
SMILESC[C@H](c1ccc2scnc2c1)N1CCc2ccc(-c3cccnc3)cc2CC1
InChIInChI=1S/C24H23N3S/c1-17(19-6-7-24-23(14-19)26-16-28-24)27-11-8-18-4-5-20(13-21(18)9-12-27)22-3-2-10-25-15-22/h2-7,10,13-17H,8-9,11-12H2,1H3/t17-/m1/s1
InChIKeyWGCQYHZHCVFIMA-QGZVFWFLSA-N
XLogP5.52
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.54
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(7-pyridin-3-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole?
The IUPAC name of 5-[(1R)-1-(7-pyridin-3-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole (CID 146413102) is 5-[(1R)-1-(7-pyridin-3-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 5-[(1R)-1-(7-pyridin-3-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 5-[(1R)-1-(7-pyridin-3-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole is C[C@H](c1ccc2scnc2c1)N1CCc2ccc(-c3cccnc3)cc2CC1.
What is the InChIKey of 5-[(1R)-1-(7-pyridin-3-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole?
The InChIKey is WGCQYHZHCVFIMA-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H23N3S/c1-17(19-6-7-24-23(14-19)26-16-28-24)27-11-8-18-4-5-20(13-21(18)9-12-27)22-3-2-10-25-15-22/h2-7,10,13-17H,8-9,11-12H2,1H3/t17-/m1/s1.
What are the key properties of 5-[(1R)-1-(7-pyridin-3-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole?
5-[(1R)-1-(7-pyridin-3-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole has a molecular weight of 385.54 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(7-pyridin-3-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 146413102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).