2-[4-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]phenoxy]-1,3-benzothiazole

C25H26N4OS — CID 67302825

IUPAC2-[4-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]phenoxy]-1,3-benzothiazole
SMILESCc1cccc(N2CCN(CCc3ccc(Oc4nc5ccccc5s4)cc3)CC2)n1
InChIInChI=1S/C25H26N4OS/c1-19-5-4-8-24(26-19)29-17-15-28(16-18-29)14-13-20-9-11-21(12-10-20)30-25-27-22-6-2-3-7-23(22)31-25/h2-12H,13-18H2,1H3
InChIKeyZVSDDKNRTKNZSX-UHFFFAOYSA-N
MW430.58 g/mol
LogP5.16
Rot. Bonds6

About 2-[4-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]phenoxy]-1,3-benzothiazole

2-[4-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]phenoxy]-1,3-benzothiazole (PubChem CID 67302825) has the molecular formula C25H26N4OS and a molecular weight of 430.58 g/mol. Its IUPAC name is 2-[4-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]phenoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]phenoxy]-1,3-benzothiazole
PubChem CID67302825
Molecular FormulaC25H26N4OS
Molecular Weight430.58 g/mol
Exact Mass430.18
IUPAC Name2-[4-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]phenoxy]-1,3-benzothiazole
SMILESCc1cccc(N2CCN(CCc3ccc(Oc4nc5ccccc5s4)cc3)CC2)n1
InChIInChI=1S/C25H26N4OS/c1-19-5-4-8-24(26-19)29-17-15-28(16-18-29)14-13-20-9-11-21(12-10-20)30-25-27-22-6-2-3-7-23(22)31-25/h2-12H,13-18H2,1H3
InChIKeyZVSDDKNRTKNZSX-UHFFFAOYSA-N
XLogP5.16
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 55.16
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-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]phenoxy]-1,3-benzothiazole?
The IUPAC name of 2-[4-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]phenoxy]-1,3-benzothiazole (CID 67302825) is 2-[4-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]phenoxy]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]phenoxy]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]phenoxy]-1,3-benzothiazole is Cc1cccc(N2CCN(CCc3ccc(Oc4nc5ccccc5s4)cc3)CC2)n1.
What is the InChIKey of 2-[4-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]phenoxy]-1,3-benzothiazole?
The InChIKey is ZVSDDKNRTKNZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4OS/c1-19-5-4-8-24(26-19)29-17-15-28(16-18-29)14-13-20-9-11-21(12-10-20)30-25-27-22-6-2-3-7-23(22)31-25/h2-12H,13-18H2,1H3.
What are the key properties of 2-[4-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]phenoxy]-1,3-benzothiazole?
2-[4-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]phenoxy]-1,3-benzothiazole has a molecular weight of 430.58 g/mol, XLogP of 5.16, 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-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]phenoxy]-1,3-benzothiazole is sourced from PubChem (CID 67302825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).