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

C20H19ClN2O2S — CID 5092030

IUPAC1-[1,3-benzothiazol-2-yl-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(Cl)cc2)c2nc3ccccc3s2)C1
InChIInChI=1S/C20H19ClN2O2S/c21-15-9-7-13(8-10-15)18(23-11-3-4-14(12-23)20(24)25)19-22-16-5-1-2-6-17(16)26-19/h1-2,5-10,14,18H,3-4,11-12H2,(H,24,25)
InChIKeyFMPXCIGMKPXZLS-UHFFFAOYSA-N
MW386.90 g/mol
LogP4.84
Rot. Bonds4

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

1-[1,3-benzothiazol-2-yl-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 5092030) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is 1-[1,3-benzothiazol-2-yl-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzothiazol-2-yl-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
PubChem CID5092030
Molecular FormulaC20H19ClN2O2S
Molecular Weight386.90 g/mol
Exact Mass386.09
IUPAC Name1-[1,3-benzothiazol-2-yl-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(Cl)cc2)c2nc3ccccc3s2)C1
InChIInChI=1S/C20H19ClN2O2S/c21-15-9-7-13(8-10-15)18(23-11-3-4-14(12-23)20(24)25)19-22-16-5-1-2-6-17(16)26-19/h1-2,5-10,14,18H,3-4,11-12H2,(H,24,25)
InChIKeyFMPXCIGMKPXZLS-UHFFFAOYSA-N
XLogP4.84
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1,3-benzothiazol-2-yl-(4-chlorophenyl)methyl]piperidine-3-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-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4588765
1-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 3465091
1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3664904
1-[1,3-benzothiazol-2-yl-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 5185879
1-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5024363
1-[phenyl(pyridin-4-yl)methyl]piperidine-3-carboxylic acid
CID 3536798
1-[(3,4-dichlorophenyl)-quinolin-2-ylmethyl]piperidine-3-carboxylic acid
CID 3915876
1-[1,3-benzothiazol-2-yl-(2-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 3958005
1-[(4-chlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3428001
1-[1,3-benzothiazol-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 3554521
1-[(4-chlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 5032269
1-[1,3-benzothiazol-2-yl-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3894473

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzothiazol-2-yl-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1,3-benzothiazol-2-yl-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid (CID 5092030) is 1-[1,3-benzothiazol-2-yl-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzothiazol-2-yl-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1,3-benzothiazol-2-yl-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2ccc(Cl)cc2)c2nc3ccccc3s2)C1.
What is the InChIKey of 1-[1,3-benzothiazol-2-yl-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is FMPXCIGMKPXZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c21-15-9-7-13(8-10-15)18(23-11-3-4-14(12-23)20(24)25)19-22-16-5-1-2-6-17(16)26-19/h1-2,5-10,14,18H,3-4,11-12H2,(H,24,25).
What are the key properties of 1-[1,3-benzothiazol-2-yl-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid?
1-[1,3-benzothiazol-2-yl-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 386.90 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzothiazol-2-yl-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 5092030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).