2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid

C21H22N2O2S — CID 136550077

IUPAC2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCN1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H22N2O2S/c24-21(25)17-6-2-1-5-15(17)9-12-23-13-10-16(11-14-23)20-22-18-7-3-4-8-19(18)26-20/h1-8,16H,9-14H2,(H,24,25)
InChIKeyFNFFXLHTOZXIQR-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.42
Rot. Bonds5

About 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid

2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid (PubChem CID 136550077) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid
PubChem CID136550077
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCN1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H22N2O2S/c24-21(25)17-6-2-1-5-15(17)9-12-23-13-10-16(11-14-23)20-22-18-7-3-4-8-19(18)26-20/h1-8,16H,9-14H2,(H,24,25)
InChIKeyFNFFXLHTOZXIQR-UHFFFAOYSA-N
XLogP4.42
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-ol
CID 110931478
2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-chlorobenzoic acid
CID 136550076
4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 51137070
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429148
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-iodophenyl)methanone
CID 21007826
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 51148858
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 1430211
2-[2-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid
CID 164641454
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9337460
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1429688
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone
CID 23641610

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid (CID 136550077) is 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid is O=C(O)c1ccccc1CCN1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid?
The InChIKey is FNFFXLHTOZXIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c24-21(25)17-6-2-1-5-15(17)9-12-23-13-10-16(11-14-23)20-22-18-7-3-4-8-19(18)26-20/h1-8,16H,9-14H2,(H,24,25).
What are the key properties of 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid?
2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid has a molecular weight of 366.49 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 136550077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).