1-(4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid

C14H16N2O2S — CID 56724802

IUPAC1-(4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid
SMILESCc1cccc2sc(N3CCCCC3C(=O)O)nc12
InChIInChI=1S/C14H16N2O2S/c1-9-5-4-7-11-12(9)15-14(19-11)16-8-3-2-6-10(16)13(17)18/h4-5,7,10H,2-3,6,8H2,1H3,(H,17,18)
InChIKeyGGNWNWVSLHRZMV-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.05
Rot. Bonds2

About 1-(4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid

1-(4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid (PubChem CID 56724802) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-(4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid
PubChem CID56724802
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name1-(4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid
SMILESCc1cccc2sc(N3CCCCC3C(=O)O)nc12
InChIInChI=1S/C14H16N2O2S/c1-9-5-4-7-11-12(9)15-14(19-11)16-8-3-2-6-10(16)13(17)18/h4-5,7,10H,2-3,6,8H2,1H3,(H,17,18)
InChIKeyGGNWNWVSLHRZMV-UHFFFAOYSA-N
XLogP3.05
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid (CID 56724802) is 1-(4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid is Cc1cccc2sc(N3CCCCC3C(=O)O)nc12.
What is the InChIKey of 1-(4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid?
The InChIKey is GGNWNWVSLHRZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9-5-4-7-11-12(9)15-14(19-11)16-8-3-2-6-10(16)13(17)18/h4-5,7,10H,2-3,6,8H2,1H3,(H,17,18).
What are the key properties of 1-(4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid?
1-(4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid is sourced from PubChem (CID 56724802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).