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

C26H26N2O2S — CID 67302751

IUPAC2-[4-[2-(4-phenylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole
SMILESc1ccc(C2CCN(CCOc3ccc(Oc4nc5ccccc5s4)cc3)CC2)cc1
InChIInChI=1S/C26H26N2O2S/c1-2-6-20(7-3-1)21-14-16-28(17-15-21)18-19-29-22-10-12-23(13-11-22)30-26-27-24-8-4-5-9-25(24)31-26/h1-13,21H,14-19H2
InChIKeyMKQSRYKUAOUKPH-UHFFFAOYSA-N
MW430.57 g/mol
LogP6.35
Rot. Bonds7

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

2-[4-[2-(4-phenylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole (PubChem CID 67302751) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-[4-[2-(4-phenylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[2-(4-phenylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole
PubChem CID67302751
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC Name2-[4-[2-(4-phenylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole
SMILESc1ccc(C2CCN(CCOc3ccc(Oc4nc5ccccc5s4)cc3)CC2)cc1
InChIInChI=1S/C26H26N2O2S/c1-2-6-20(7-3-1)21-14-16-28(17-15-21)18-19-29-22-10-12-23(13-11-22)30-26-27-24-8-4-5-9-25(24)31-26/h1-13,21H,14-19H2
InChIKeyMKQSRYKUAOUKPH-UHFFFAOYSA-N
XLogP6.35
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-phenylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole?
The IUPAC name of 2-[4-[2-(4-phenylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole (CID 67302751) is 2-[4-[2-(4-phenylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[2-(4-phenylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[2-(4-phenylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole is c1ccc(C2CCN(CCOc3ccc(Oc4nc5ccccc5s4)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[2-(4-phenylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole?
The InChIKey is MKQSRYKUAOUKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-2-6-20(7-3-1)21-14-16-28(17-15-21)18-19-29-22-10-12-23(13-11-22)30-26-27-24-8-4-5-9-25(24)31-26/h1-13,21H,14-19H2.
What are the key properties of 2-[4-[2-(4-phenylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole?
2-[4-[2-(4-phenylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole has a molecular weight of 430.57 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-phenylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole is sourced from PubChem (CID 67302751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).