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

C21H24N2O2S — CID 11257168

IUPAC2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzothiazole
SMILESc1ccc2sc(Oc3ccc(OCCN4CCCCCC4)cc3)nc2c1
InChIInChI=1S/C21H24N2O2S/c1-2-6-14-23(13-5-1)15-16-24-17-9-11-18(12-10-17)25-21-22-19-7-3-4-8-20(19)26-21/h3-4,7-12H,1-2,5-6,13-16H2
InChIKeyJDZUDVCYJPNUKO-UHFFFAOYSA-N
MW368.50 g/mol
LogP5.34
Rot. Bonds6

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

2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzothiazole (PubChem CID 11257168) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzothiazole
PubChem CID11257168
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzothiazole
SMILESc1ccc2sc(Oc3ccc(OCCN4CCCCCC4)cc3)nc2c1
InChIInChI=1S/C21H24N2O2S/c1-2-6-14-23(13-5-1)15-16-24-17-9-11-18(12-10-17)25-21-22-19-7-3-4-8-20(19)26-21/h3-4,7-12H,1-2,5-6,13-16H2
InChIKeyJDZUDVCYJPNUKO-UHFFFAOYSA-N
XLogP5.34
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 8708
CID 8708
CID 700590
CID 700590
CID 11155062
CID 11155062
CID 11201443
CID 11201443
CID 11211303
CID 11211303
CID 11303210
CID 11303210
CID 11328449
CID 11328449
CID 11427736
CID 11427736
CID 11484587
CID 11484587
CID 24901580
CID 24901580
CID 24901583
CID 24901583
CID 24901584
CID 24901584

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzothiazole?
The IUPAC name of 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzothiazole (CID 11257168) is 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzothiazole is c1ccc2sc(Oc3ccc(OCCN4CCCCCC4)cc3)nc2c1.
What is the InChIKey of 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzothiazole?
The InChIKey is JDZUDVCYJPNUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-2-6-14-23(13-5-1)15-16-24-17-9-11-18(12-10-17)25-21-22-19-7-3-4-8-20(19)26-21/h3-4,7-12H,1-2,5-6,13-16H2.
What are the key properties of 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzothiazole?
2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzothiazole has a molecular weight of 368.50 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzothiazole is sourced from PubChem (CID 11257168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).