5-[1-(6-chloro-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole

C20H21ClN2OS — CID 146405575

IUPAC5-[1-(6-chloro-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
SMILESCOc1ccc2c(c1Cl)CCN(C(C)c1ccc3scnc3c1)CC2
InChIInChI=1S/C20H21ClN2OS/c1-13(15-4-6-19-17(11-15)22-12-25-19)23-9-7-14-3-5-18(24-2)20(21)16(14)8-10-23/h3-6,11-13H,7-10H2,1-2H3
InChIKeyKCGDCDFXPWWZQK-UHFFFAOYSA-N
MW372.92 g/mol
LogP5.12
Rot. Bonds3

About 5-[1-(6-chloro-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole

5-[1-(6-chloro-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole (PubChem CID 146405575) has the molecular formula C20H21ClN2OS and a molecular weight of 372.92 g/mol. Its IUPAC name is 5-[1-(6-chloro-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-[1-(6-chloro-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
PubChem CID146405575
Molecular FormulaC20H21ClN2OS
Molecular Weight372.92 g/mol
Exact Mass372.11
IUPAC Name5-[1-(6-chloro-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
SMILESCOc1ccc2c(c1Cl)CCN(C(C)c1ccc3scnc3c1)CC2
InChIInChI=1S/C20H21ClN2OS/c1-13(15-4-6-19-17(11-15)22-12-25-19)23-9-7-14-3-5-18(24-2)20(21)16(14)8-10-23/h3-6,11-13H,7-10H2,1-2H3
InChIKeyKCGDCDFXPWWZQK-UHFFFAOYSA-N
XLogP5.12
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.92
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(6-chloro-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole?
The IUPAC name of 5-[1-(6-chloro-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole (CID 146405575) is 5-[1-(6-chloro-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 5-[1-(6-chloro-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 5-[1-(6-chloro-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole is COc1ccc2c(c1Cl)CCN(C(C)c1ccc3scnc3c1)CC2.
What is the InChIKey of 5-[1-(6-chloro-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole?
The InChIKey is KCGDCDFXPWWZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2OS/c1-13(15-4-6-19-17(11-15)22-12-25-19)23-9-7-14-3-5-18(24-2)20(21)16(14)8-10-23/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of 5-[1-(6-chloro-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole?
5-[1-(6-chloro-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole has a molecular weight of 372.92 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(6-chloro-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 146405575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).