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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Related Compounds

1-[2-[4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperazin-1-yl]acetyl]pyrrolidin-2-one
CID 175095384
2-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole
CID 91111020
2-[4-[2-(1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]phenoxy]-1,3-benzothiazole
CID 141110870
2-[4-[2-[3-(2-methyltetrazol-5-yl)piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole
CID 59989110
[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 151591767
1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
CID 11190909
3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 67302558
tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate
CID 59989100
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-amine
CID 11279222
2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzoxazole
CID 11393104
2-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenoxy]-1,3-benzothiazole
CID 91258771
2-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole
CID 67303541

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).