2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole

C21H24N2OS — CID 11451021

IUPAC2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole
SMILESc1ccc2sc(Oc3ccc(CCN4CCCCCC4)cc3)nc2c1
InChIInChI=1S/C21H24N2OS/c1-2-6-15-23(14-5-1)16-13-17-9-11-18(12-10-17)24-21-22-19-7-3-4-8-20(19)25-21/h3-4,7-12H,1-2,5-6,13-16H2
InChIKeyWIKXKXLDBRNVDS-UHFFFAOYSA-N
MW352.50 g/mol
LogP5.51
Rot. Bonds5

About 2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole

2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole (PubChem CID 11451021) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole
PubChem CID11451021
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC Name2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole
SMILESc1ccc2sc(Oc3ccc(CCN4CCCCCC4)cc3)nc2c1
InChIInChI=1S/C21H24N2OS/c1-2-6-15-23(14-5-1)16-13-17-9-11-18(12-10-17)24-21-22-19-7-3-4-8-20(19)25-21/h3-4,7-12H,1-2,5-6,13-16H2
InChIKeyWIKXKXLDBRNVDS-UHFFFAOYSA-N
XLogP5.51
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.50
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole?
The IUPAC name of 2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole (CID 11451021) is 2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole is c1ccc2sc(Oc3ccc(CCN4CCCCCC4)cc3)nc2c1.
What is the InChIKey of 2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole?
The InChIKey is WIKXKXLDBRNVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS/c1-2-6-15-23(14-5-1)16-13-17-9-11-18(12-10-17)24-21-22-19-7-3-4-8-20(19)25-21/h3-4,7-12H,1-2,5-6,13-16H2.
What are the key properties of 2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole?
2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole has a molecular weight of 352.50 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole is sourced from PubChem (CID 11451021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).