2-[(1-methylpiperidin-4-yl)oxy-[3-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-benzothiazole

C26H27N3O2S — CID 67512299

IUPAC2-[(1-methylpiperidin-4-yl)oxy-[3-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-benzothiazole
SMILESCN1CCC(OC(c2cccc(OCc3cccnc3)c2)c2nc3ccccc3s2)CC1
InChIInChI=1S/C26H27N3O2S/c1-29-14-11-21(12-15-29)31-25(26-28-23-9-2-3-10-24(23)32-26)20-7-4-8-22(16-20)30-18-19-6-5-13-27-17-19/h2-10,13,16-17,21,25H,11-12,14-15,18H2,1H3
InChIKeyFDLOKIYLPMIKTG-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.47
Rot. Bonds7

About 2-[(1-methylpiperidin-4-yl)oxy-[3-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-benzothiazole

2-[(1-methylpiperidin-4-yl)oxy-[3-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-benzothiazole (PubChem CID 67512299) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[(1-methylpiperidin-4-yl)oxy-[3-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(1-methylpiperidin-4-yl)oxy-[3-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-benzothiazole
PubChem CID67512299
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC Name2-[(1-methylpiperidin-4-yl)oxy-[3-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-benzothiazole
SMILESCN1CCC(OC(c2cccc(OCc3cccnc3)c2)c2nc3ccccc3s2)CC1
InChIInChI=1S/C26H27N3O2S/c1-29-14-11-21(12-15-29)31-25(26-28-23-9-2-3-10-24(23)32-26)20-7-4-8-22(16-20)30-18-19-6-5-13-27-17-19/h2-10,13,16-17,21,25H,11-12,14-15,18H2,1H3
InChIKeyFDLOKIYLPMIKTG-UHFFFAOYSA-N
XLogP5.47
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(1-methylpiperidin-4-yl)oxy-[3-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]methanol
CID 66835897
2-[(1-methylpiperidin-4-yl)oxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-benzothiazole
CID 67511866
2-[[3-(azetidin-3-yloxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
CID 67511939
2-[(3-fluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
CID 56949197
[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl] trifluoromethanesulfonate
CID 56947871
3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propanoic acid
CID 123186687
3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]aniline
CID 56948113
2-[[3-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
CID 66835747
5-methyl-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole
CID 56949199
tert-butyl (E)-3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enoate
CID 66836050
5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-enyl acetate
CID 66836043
2-[[3-(3-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
CID 66836144

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpiperidin-4-yl)oxy-[3-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[(1-methylpiperidin-4-yl)oxy-[3-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-benzothiazole (CID 67512299) is 2-[(1-methylpiperidin-4-yl)oxy-[3-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(1-methylpiperidin-4-yl)oxy-[3-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(1-methylpiperidin-4-yl)oxy-[3-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-benzothiazole is CN1CCC(OC(c2cccc(OCc3cccnc3)c2)c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[(1-methylpiperidin-4-yl)oxy-[3-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-benzothiazole?
The InChIKey is FDLOKIYLPMIKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-29-14-11-21(12-15-29)31-25(26-28-23-9-2-3-10-24(23)32-26)20-7-4-8-22(16-20)30-18-19-6-5-13-27-17-19/h2-10,13,16-17,21,25H,11-12,14-15,18H2,1H3.
What are the key properties of 2-[(1-methylpiperidin-4-yl)oxy-[3-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-benzothiazole?
2-[(1-methylpiperidin-4-yl)oxy-[3-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-benzothiazole has a molecular weight of 445.59 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpiperidin-4-yl)oxy-[3-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 67512299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).