1-(6-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid

C16H20N2O2S — CID 56724815

IUPAC1-(6-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid
SMILESCC(C)c1ccc2nc(N3CCCCC3C(=O)O)sc2c1
InChIInChI=1S/C16H20N2O2S/c1-10(2)11-6-7-12-14(9-11)21-16(17-12)18-8-4-3-5-13(18)15(19)20/h6-7,9-10,13H,3-5,8H2,1-2H3,(H,19,20)
InChIKeyPDJBBRMVVFYEDI-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.86
Rot. Bonds3

About 1-(6-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid

1-(6-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid (PubChem CID 56724815) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 1-(6-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(6-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid
PubChem CID56724815
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name1-(6-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid
SMILESCC(C)c1ccc2nc(N3CCCCC3C(=O)O)sc2c1
InChIInChI=1S/C16H20N2O2S/c1-10(2)11-6-7-12-14(9-11)21-16(17-12)18-8-4-3-5-13(18)15(19)20/h6-7,9-10,13H,3-5,8H2,1-2H3,(H,19,20)
InChIKeyPDJBBRMVVFYEDI-UHFFFAOYSA-N
XLogP3.86
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(6-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid (CID 56724815) is 1-(6-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(6-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(6-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid is CC(C)c1ccc2nc(N3CCCCC3C(=O)O)sc2c1.
What is the InChIKey of 1-(6-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid?
The InChIKey is PDJBBRMVVFYEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-10(2)11-6-7-12-14(9-11)21-16(17-12)18-8-4-3-5-13(18)15(19)20/h6-7,9-10,13H,3-5,8H2,1-2H3,(H,19,20).
What are the key properties of 1-(6-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid?
1-(6-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid has a molecular weight of 304.42 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid is sourced from PubChem (CID 56724815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).