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

C23H28N2OS — CID 146412427

IUPAC5-[1-[7-(2-methylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole
SMILESCC(C)COc1ccc2c(c1)CCN(C(C)c1ccc3scnc3c1)CC2
InChIInChI=1S/C23H28N2OS/c1-16(2)14-26-21-6-4-18-8-10-25(11-9-20(18)12-21)17(3)19-5-7-23-22(13-19)24-15-27-23/h4-7,12-13,15-17H,8-11,14H2,1-3H3
InChIKeyLOUJOABZGHSEEG-UHFFFAOYSA-N
MW380.56 g/mol
LogP5.49
Rot. Bonds5

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

5-[1-[7-(2-methylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole (PubChem CID 146412427) has the molecular formula C23H28N2OS and a molecular weight of 380.56 g/mol. Its IUPAC name is 5-[1-[7-(2-methylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-[1-[7-(2-methylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole
PubChem CID146412427
Molecular FormulaC23H28N2OS
Molecular Weight380.56 g/mol
Exact Mass380.19
IUPAC Name5-[1-[7-(2-methylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole
SMILESCC(C)COc1ccc2c(c1)CCN(C(C)c1ccc3scnc3c1)CC2
InChIInChI=1S/C23H28N2OS/c1-16(2)14-26-21-6-4-18-8-10-25(11-9-20(18)12-21)17(3)19-5-7-23-22(13-19)24-15-27-23/h4-7,12-13,15-17H,8-11,14H2,1-3H3
InChIKeyLOUJOABZGHSEEG-UHFFFAOYSA-N
XLogP5.49
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.56
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[7-(2-methylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole?
The IUPAC name of 5-[1-[7-(2-methylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole (CID 146412427) is 5-[1-[7-(2-methylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole.
What is the SMILES notation for 5-[1-[7-(2-methylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole?
The canonical SMILES for 5-[1-[7-(2-methylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole is CC(C)COc1ccc2c(c1)CCN(C(C)c1ccc3scnc3c1)CC2.
What is the InChIKey of 5-[1-[7-(2-methylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole?
The InChIKey is LOUJOABZGHSEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2OS/c1-16(2)14-26-21-6-4-18-8-10-25(11-9-20(18)12-21)17(3)19-5-7-23-22(13-19)24-15-27-23/h4-7,12-13,15-17H,8-11,14H2,1-3H3.
What are the key properties of 5-[1-[7-(2-methylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole?
5-[1-[7-(2-methylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole has a molecular weight of 380.56 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[7-(2-methylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole is sourced from PubChem (CID 146412427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).