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

C27H28N2O2S — CID 67303541

IUPAC2-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole
SMILESc1ccc(CC2CCN(CCOc3ccc(Oc4nc5ccccc5s4)cc3)CC2)cc1
InChIInChI=1S/C27H28N2O2S/c1-2-6-21(7-3-1)20-22-14-16-29(17-15-22)18-19-30-23-10-12-24(13-11-23)31-27-28-25-8-4-5-9-26(25)32-27/h1-13,22H,14-20H2
InChIKeyZYXQHFHHIXRYEI-UHFFFAOYSA-N
MW444.60 g/mol
LogP6.42
Rot. Bonds8

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

2-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole (PubChem CID 67303541) has the molecular formula C27H28N2O2S and a molecular weight of 444.60 g/mol. Its IUPAC name is 2-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole
PubChem CID67303541
Molecular FormulaC27H28N2O2S
Molecular Weight444.60 g/mol
Exact Mass444.19
IUPAC Name2-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole
SMILESc1ccc(CC2CCN(CCOc3ccc(Oc4nc5ccccc5s4)cc3)CC2)cc1
InChIInChI=1S/C27H28N2O2S/c1-2-6-21(7-3-1)20-22-14-16-29(17-15-22)18-19-30-23-10-12-24(13-11-23)31-27-28-25-8-4-5-9-26(25)32-27/h1-13,22H,14-20H2
InChIKeyZYXQHFHHIXRYEI-UHFFFAOYSA-N
XLogP6.42
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]benzamide
CID 11248476
2-[[2-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]-2-oxoethyl]amino]acetic acid
CID 142756419
3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 24901586
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-amine
CID 11279222
4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenol
CID 10086803
2-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole
CID 91111020
1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-bromophenyl)piperidin-4-ol
CID 11168454
4-benzyl-1-(2-phenoxyethyl)piperidine;oxalic acid
CID 2923141
2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole
CID 11451021
4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid
CID 91542676
[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]methylcarbamic acid;cyclobutanamine
CID 69154975
2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pentanedioic acid
CID 175099704

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole?
The IUPAC name of 2-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole (CID 67303541) is 2-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole is c1ccc(CC2CCN(CCOc3ccc(Oc4nc5ccccc5s4)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole?
The InChIKey is ZYXQHFHHIXRYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2S/c1-2-6-21(7-3-1)20-22-14-16-29(17-15-22)18-19-30-23-10-12-24(13-11-23)31-27-28-25-8-4-5-9-26(25)32-27/h1-13,22H,14-20H2.
What are the key properties of 2-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole?
2-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole has a molecular weight of 444.60 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole is sourced from PubChem (CID 67303541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).