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

C20H22N2OS — CID 146412447

IUPAC5-[1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
SMILESCOc1ccc2c(c1)CCN(C(C)c1ccc3scnc3c1)CC2
InChIInChI=1S/C20H22N2OS/c1-14(16-4-6-20-19(12-16)21-13-24-20)22-9-7-15-3-5-18(23-2)11-17(15)8-10-22/h3-6,11-14H,7-10H2,1-2H3
InChIKeyQVILHUAMLWGZLX-UHFFFAOYSA-N
MW338.48 g/mol
LogP4.47
Rot. Bonds3

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

5-[1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole (PubChem CID 146412447) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 5-[1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-[1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
PubChem CID146412447
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name5-[1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
SMILESCOc1ccc2c(c1)CCN(C(C)c1ccc3scnc3c1)CC2
InChIInChI=1S/C20H22N2OS/c1-14(16-4-6-20-19(12-16)21-13-24-20)22-9-7-15-3-5-18(23-2)11-17(15)8-10-22/h3-6,11-14H,7-10H2,1-2H3
InChIKeyQVILHUAMLWGZLX-UHFFFAOYSA-N
XLogP4.47
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole?
The IUPAC name of 5-[1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole (CID 146412447) is 5-[1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 5-[1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 5-[1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole is COc1ccc2c(c1)CCN(C(C)c1ccc3scnc3c1)CC2.
What is the InChIKey of 5-[1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole?
The InChIKey is QVILHUAMLWGZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-14(16-4-6-20-19(12-16)21-13-24-20)22-9-7-15-3-5-18(23-2)11-17(15)8-10-22/h3-6,11-14H,7-10H2,1-2H3.
What are the key properties of 5-[1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole?
5-[1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole has a molecular weight of 338.48 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 146412447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).