3-(1,3-benzothiazol-2-ylmethyl)piperidine-1-carboxylic acid

C14H16N2O2S — CID 67401826

IUPAC3-(1,3-benzothiazol-2-ylmethyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(Cc2nc3ccccc3s2)C1
InChIInChI=1S/C14H16N2O2S/c17-14(18)16-7-3-4-10(9-16)8-13-15-11-5-1-2-6-12(11)19-13/h1-2,5-6,10H,3-4,7-9H2,(H,17,18)
InChIKeyZROWXIGJJXAAFQ-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.23
Rot. Bonds2

About 3-(1,3-benzothiazol-2-ylmethyl)piperidine-1-carboxylic acid

3-(1,3-benzothiazol-2-ylmethyl)piperidine-1-carboxylic acid (PubChem CID 67401826) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylmethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylmethyl)piperidine-1-carboxylic acid
PubChem CID67401826
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name3-(1,3-benzothiazol-2-ylmethyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(Cc2nc3ccccc3s2)C1
InChIInChI=1S/C14H16N2O2S/c17-14(18)16-7-3-4-10(9-16)8-13-15-11-5-1-2-6-12(11)19-13/h1-2,5-6,10H,3-4,7-9H2,(H,17,18)
InChIKeyZROWXIGJJXAAFQ-UHFFFAOYSA-N
XLogP3.23
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 143981153
1-(3-aminopiperidin-1-yl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutan-1-one;dihydrochloride
CID 119377863
2-[(3-chlorocycloheptyl)methyl]-1,3-benzothiazole
CID 79819037
(3S)-1-acetyl-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpiperidine-3-carboxamide
CID 9394280
4-(1,3-benzothiazol-2-ylsulfonyl)piperidine-1-carboxylic acid
CID 69184230
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
1,3-benzothiazol-2-yl-[(3S)-3-[(E)-but-2-enyl]piperidin-1-yl]methanone
CID 144766374
2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
CID 104632056
1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 119409407
tert-butyl 3-[3-(1,3-benzothiazol-2-yloxy)propyl]piperidine-1-carboxylate
CID 71631021
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
5-(1,3-benzothiazol-2-yl)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one
CID 119487769

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)piperidine-1-carboxylic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)piperidine-1-carboxylic acid (CID 67401826) is 3-(1,3-benzothiazol-2-ylmethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylmethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylmethyl)piperidine-1-carboxylic acid is O=C(O)N1CCCC(Cc2nc3ccccc3s2)C1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylmethyl)piperidine-1-carboxylic acid?
The InChIKey is ZROWXIGJJXAAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c17-14(18)16-7-3-4-10(9-16)8-13-15-11-5-1-2-6-12(11)19-13/h1-2,5-6,10H,3-4,7-9H2,(H,17,18).
What are the key properties of 3-(1,3-benzothiazol-2-ylmethyl)piperidine-1-carboxylic acid?
3-(1,3-benzothiazol-2-ylmethyl)piperidine-1-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylmethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67401826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).