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

C21H22N2O3S — CID 3662771

IUPAC1-[1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccccc1C(c1nc2ccccc2s1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C21H22N2O3S/c1-26-17-8-4-2-6-15(17)19(23-12-10-14(11-13-23)21(24)25)20-22-16-7-3-5-9-18(16)27-20/h2-9,14,19H,10-13H2,1H3,(H,24,25)
InChIKeyJNECIRJMUYKZQM-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.19
Rot. Bonds5

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

1-[1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3662771) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-[1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID3662771
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name1-[1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccccc1C(c1nc2ccccc2s1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C21H22N2O3S/c1-26-17-8-4-2-6-15(17)19(23-12-10-14(11-13-23)21(24)25)20-22-16-7-3-5-9-18(16)27-20/h2-9,14,19H,10-13H2,1H3,(H,24,25)
InChIKeyJNECIRJMUYKZQM-UHFFFAOYSA-N
XLogP4.19
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1,3-benzothiazol-2-yl-(2-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 3958005
1-[1,3-benzothiazol-2-yl-(2-bromophenyl)methyl]piperidine-4-carboxylic acid
CID 4019074
1-[1,3-benzothiazol-2-yl-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 5185879
1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3664904
1-[(2,4-dimethylphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3566266
1-[(2,6-dimethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4019790
1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4283453
1-[1,3-benzothiazol-2-yl-(5-bromo-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5145154
1-[(4-ethylphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3921354
1-[1,3-benzothiazol-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4236941
1-[1,3-benzothiazol-2-yl(phenyl)methyl]-N-(cyclopropylmethyl)piperidine-4-carboxamide
CID 44528942
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 3662771) is 1-[1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid is COc1ccccc1C(c1nc2ccccc2s1)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is JNECIRJMUYKZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-26-17-8-4-2-6-15(17)19(23-12-10-14(11-13-23)21(24)25)20-22-16-7-3-5-9-18(16)27-20/h2-9,14,19H,10-13H2,1H3,(H,24,25).
What are the key properties of 1-[1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 382.49 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3662771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).