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

C21H22N2O3S — CID 3894473

IUPAC1-[1,3-benzothiazol-2-yl-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(C(c2nc3ccccc3s2)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C21H22N2O3S/c1-26-15-11-9-14(10-12-15)19(23-13-5-4-7-17(23)21(24)25)20-22-16-6-2-3-8-18(16)27-20/h2-3,6,8-12,17,19H,4-5,7,13H2,1H3,(H,24,25)
InChIKeyQSNWFECRIKGOOG-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.33
Rot. Bonds5

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

1-[1,3-benzothiazol-2-yl-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 3894473) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-[1,3-benzothiazol-2-yl-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzothiazol-2-yl-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID3894473
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name1-[1,3-benzothiazol-2-yl-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(C(c2nc3ccccc3s2)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C21H22N2O3S/c1-26-15-11-9-14(10-12-15)19(23-13-5-4-7-17(23)21(24)25)20-22-16-6-2-3-8-18(16)27-20/h2-3,6,8-12,17,19H,4-5,7,13H2,1H3,(H,24,25)
InChIKeyQSNWFECRIKGOOG-UHFFFAOYSA-N
XLogP4.33
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 ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[1,3-benzothiazol-2-yl-(4-methoxyphenyl)methyl]piperidine-2-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-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4236941
1-[1,3-benzothiazol-2-yl-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5196309
1-[(4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3881727
1-[1,3-benzothiazol-2-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 3925536
1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3935650
1-[(4-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3368599
1-[1,3-benzothiazol-2-yl-(5-bromo-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5145154
1-[(3-fluorophenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4539396
1-[furan-2-yl-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4203108
1-[(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
CID 3894359
1-[1,3-benzothiazol-2-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3902125
1-[1,3-benzothiazol-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 3554521

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzothiazol-2-yl-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[1,3-benzothiazol-2-yl-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 3894473) is 1-[1,3-benzothiazol-2-yl-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzothiazol-2-yl-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[1,3-benzothiazol-2-yl-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid is COc1ccc(C(c2nc3ccccc3s2)N2CCCCC2C(=O)O)cc1.
What is the InChIKey of 1-[1,3-benzothiazol-2-yl-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is QSNWFECRIKGOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-26-15-11-9-14(10-12-15)19(23-13-5-4-7-17(23)21(24)25)20-22-16-6-2-3-8-18(16)27-20/h2-3,6,8-12,17,19H,4-5,7,13H2,1H3,(H,24,25).
What are the key properties of 1-[1,3-benzothiazol-2-yl-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[1,3-benzothiazol-2-yl-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 382.49 g/mol, XLogP of 4.33, 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-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3894473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).