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

C22H24N2O4S — CID 4236941

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

1-[1,3-benzothiazol-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4236941) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[1,3-benzothiazol-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1,3-benzothiazol-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
• PubChem CID: 4236941
• Molecular Formula: C22H24N2O4S
• Molecular Weight: 412.51 g/mol
• Exact Mass: 412.15
• IUPAC Name: 1-[1,3-benzothiazol-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
• SMILES: COc1ccc(C(c2nc3ccccc3s2)N2CCCCC2C(=O)O)cc1OC
• InChI: InChI=1S/C22H24N2O4S/c1-27-17-11-10-14(13-18(17)28-2)20(24-12-6-5-8-16(24)22(25)26)21-23-15-7-3-4-9-19(15)29-21/h3-4,7,9-11,13,16,20H,5-6,8,12H2,1-2H3,(H,25,26)
• InChIKey: FFPVIBJSUUYQTK-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.51
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzothiazol-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[1,3-benzothiazol-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 4236941) is 1-[1,3-benzothiazol-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[1,3-benzothiazol-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[1,3-benzothiazol-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid is COc1ccc(C(c2nc3ccccc3s2)N2CCCCC2C(=O)O)cc1OC.

What is the InChIKey of 1-[1,3-benzothiazol-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid?

The InChIKey is FFPVIBJSUUYQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-27-17-11-10-14(13-18(17)28-2)20(24-12-6-5-8-16(24)22(25)26)21-23-15-7-3-4-9-19(15)29-21/h3-4,7,9-11,13,16,20H,5-6,8,12H2,1-2H3,(H,25,26).

What are the key properties of 1-[1,3-benzothiazol-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid?

1-[1,3-benzothiazol-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 412.51 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1,3-benzothiazol-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4236941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).