2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole

C20H22N2OS — CID 11427736

IUPAC2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole
SMILESc1ccc2sc(Oc3ccc(CCN4CCCCC4)cc3)nc2c1
InChIInChI=1S/C20H22N2OS/c1-4-13-22(14-5-1)15-12-16-8-10-17(11-9-16)23-20-21-18-6-2-3-7-19(18)24-20/h2-3,6-11H,1,4-5,12-15H2
InChIKeyDHHMVJVCMLXZBO-UHFFFAOYSA-N
MW338.48 g/mol
LogP5.12
Rot. Bonds5

About 2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole

2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole (PubChem CID 11427736) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole
PubChem CID11427736
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole
SMILESc1ccc2sc(Oc3ccc(CCN4CCCCC4)cc3)nc2c1
InChIInChI=1S/C20H22N2OS/c1-4-13-22(14-5-1)15-12-16-8-10-17(11-9-16)23-20-21-18-6-2-3-7-19(18)24-20/h2-3,6-11H,1,4-5,12-15H2
InChIKeyDHHMVJVCMLXZBO-UHFFFAOYSA-N
XLogP5.12
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.48
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Methoxyphenyl)benzothiazole
CID 95753
Jnj-26993135
CID 11245596
4-(6-Methoxy-1,3-benzothiazol-2-yl)aniline
CID 391870
2-(2-Methoxyphenyl)benzothiazole
CID 95764
1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenoxy]ethyl}-4-phenylpiperidin-4-ol
CID 11155062
1-(1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenyl]ethyl}piperidin-4-yl)pyrrolidin-2-one
CID 11189372
N-{1-[4-(Benzothiazol-2-yloxy)-benzyl]-piperidin-4-yl}-2-hydroxy-acetamide
CID 11200344
(1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenoxy]ethyl}piperidin-4-yl)methanol
CID 11211303
1-(1-{[4-(1,3-Benzothiazol-2-yloxy)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one
CID 11223519
2-{4-[2-(Azepan-1-yl)ethoxy]phenoxy}-1,3-benzothiazole
CID 11257168
1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenyl]ethyl}piperidine-4-carboxamide
CID 11291973
1-{2-[4-(Benzothiazol-2-yloxy)-phenoxy]-ethyl}-piperidin-4-ol
CID 11303210

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole?
The IUPAC name of 2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole (CID 11427736) is 2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole is c1ccc2sc(Oc3ccc(CCN4CCCCC4)cc3)nc2c1.
What is the InChIKey of 2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole?
The InChIKey is DHHMVJVCMLXZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-4-13-22(14-5-1)15-12-16-8-10-17(11-9-16)23-20-21-18-6-2-3-7-19(18)24-20/h2-3,6-11H,1,4-5,12-15H2.
What are the key properties of 2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole?
2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole has a molecular weight of 338.48 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole is sourced from PubChem (CID 11427736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).