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

C24H24N4OS — CID 173152680

IUPAC2-[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenoxy]-1,3-benzothiazole
SMILESc1ccc(N2CCN(CCc3ccc(Oc4nc5ccccc5s4)cc3)CC2)nc1
InChIInChI=1S/C24H24N4OS/c1-2-6-22-21(5-1)26-24(30-22)29-20-10-8-19(9-11-20)12-14-27-15-17-28(18-16-27)23-7-3-4-13-25-23/h1-11,13H,12,14-18H2
InChIKeyMJLDVYCLDXPFIE-UHFFFAOYSA-N
MW416.55 g/mol
LogP4.85
Rot. Bonds6

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

2-[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenoxy]-1,3-benzothiazole (PubChem CID 173152680) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenoxy]-1,3-benzothiazole
PubChem CID173152680
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC Name2-[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenoxy]-1,3-benzothiazole
SMILESc1ccc(N2CCN(CCc3ccc(Oc4nc5ccccc5s4)cc3)CC2)nc1
InChIInChI=1S/C24H24N4OS/c1-2-6-22-21(5-1)26-24(30-22)29-20-10-8-19(9-11-20)12-14-27-15-17-28(18-16-27)23-7-3-4-13-25-23/h1-11,13H,12,14-18H2
InChIKeyMJLDVYCLDXPFIE-UHFFFAOYSA-N
XLogP4.85
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenoxy]-1,3-benzothiazole?
The IUPAC name of 2-[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenoxy]-1,3-benzothiazole (CID 173152680) is 2-[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenoxy]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenoxy]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenoxy]-1,3-benzothiazole is c1ccc(N2CCN(CCc3ccc(Oc4nc5ccccc5s4)cc3)CC2)nc1.
What is the InChIKey of 2-[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenoxy]-1,3-benzothiazole?
The InChIKey is MJLDVYCLDXPFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-2-6-22-21(5-1)26-24(30-22)29-20-10-8-19(9-11-20)12-14-27-15-17-28(18-16-27)23-7-3-4-13-25-23/h1-11,13H,12,14-18H2.
What are the key properties of 2-[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenoxy]-1,3-benzothiazole?
2-[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenoxy]-1,3-benzothiazole has a molecular weight of 416.55 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenoxy]-1,3-benzothiazole is sourced from PubChem (CID 173152680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).