3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propanoic acid

C23H26N2O3S — CID 123186687

IUPAC3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propanoic acid
SMILESCN1CCC(OC(c2cccc(CCC(=O)O)c2)c2nc3ccccc3s2)CC1
InChIInChI=1S/C23H26N2O3S/c1-25-13-11-18(12-14-25)28-22(23-24-19-7-2-3-8-20(19)29-23)17-6-4-5-16(15-17)9-10-21(26)27/h2-8,15,18,22H,9-14H2,1H3,(H,26,27)
InChIKeyHFQIYDPIRHIHRB-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.51
Rot. Bonds7

About 3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propanoic acid

3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propanoic acid (PubChem CID 123186687) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propanoic acid
PubChem CID123186687
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propanoic acid
SMILESCN1CCC(OC(c2cccc(CCC(=O)O)c2)c2nc3ccccc3s2)CC1
InChIInChI=1S/C23H26N2O3S/c1-25-13-11-18(12-14-25)28-22(23-24-19-7-2-3-8-20(19)29-23)17-6-4-5-16(15-17)9-10-21(26)27/h2-8,15,18,22H,9-14H2,1H3,(H,26,27)
InChIKeyHFQIYDPIRHIHRB-UHFFFAOYSA-N
XLogP4.51
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]methanol
CID 66835897
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
5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-enyl acetate
CID 66836043
3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]aniline
CID 56948113
2-[(1-methylpiperidin-4-yl)oxy-[3-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-benzothiazole
CID 67512299
tert-butyl (E)-3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enoate
CID 66836050
1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-N-methylpyrrolidin-3-amine;oxalic acid
CID 118862490
2-[(1-methylpiperidin-4-yl)oxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-benzothiazole
CID 67511866
2-[(2,6-difluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole;oxalic acid
CID 159864717
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
2-[[3-(azetidin-3-yloxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
CID 67511939

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propanoic acid (CID 123186687) is 3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propanoic acid is CN1CCC(OC(c2cccc(CCC(=O)O)c2)c2nc3ccccc3s2)CC1.
What is the InChIKey of 3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propanoic acid?
The InChIKey is HFQIYDPIRHIHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-25-13-11-18(12-14-25)28-22(23-24-19-7-2-3-8-20(19)29-23)17-6-4-5-16(15-17)9-10-21(26)27/h2-8,15,18,22H,9-14H2,1H3,(H,26,27).
What are the key properties of 3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propanoic acid?
3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propanoic acid has a molecular weight of 410.54 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propanoic acid is sourced from PubChem (CID 123186687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).