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

C20H18Cl2N2O2S — CID 3554521

IUPAC1-[1,3-benzothiazol-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1nc2ccccc2s1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl2N2O2S/c21-12-8-9-13(14(22)11-12)18(24-10-4-3-6-16(24)20(25)26)19-23-15-5-1-2-7-17(15)27-19/h1-2,5,7-9,11,16,18H,3-4,6,10H2,(H,25,26)
InChIKeyCMMSTRQEQLMKAR-UHFFFAOYSA-N
MW421.35 g/mol
LogP5.63
Rot. Bonds4

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

1-[1,3-benzothiazol-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 3554521) has the molecular formula C20H18Cl2N2O2S and a molecular weight of 421.35 g/mol. Its IUPAC name is 1-[1,3-benzothiazol-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzothiazol-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
PubChem CID3554521
Molecular FormulaC20H18Cl2N2O2S
Molecular Weight421.35 g/mol
Exact Mass420.05
IUPAC Name1-[1,3-benzothiazol-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1nc2ccccc2s1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl2N2O2S/c21-12-8-9-13(14(22)11-12)18(24-10-4-3-6-16(24)20(25)26)19-23-15-5-1-2-7-17(15)27-19/h1-2,5,7-9,11,16,18H,3-4,6,10H2,(H,25,26)
InChIKeyCMMSTRQEQLMKAR-UHFFFAOYSA-N
XLogP5.63
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.35
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-benzothiophen-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 3947494
1-[1,3-benzothiazol-2-yl-(5-chloro-2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3290693
1-[(2-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3990053
1-[(2,4-dichlorophenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5097099
1-[1-benzothiophen-3-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 4236940
1-[(2,3-dichlorophenyl)-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 5130504
1-[1,3-benzothiazol-2-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 3925536
1-[1,3-benzothiazol-2-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3902125
1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3923869
1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3935650
1-[1,3-benzothiazol-2-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3360200
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-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[1,3-benzothiazol-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid (CID 3554521) is 1-[1,3-benzothiazol-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzothiazol-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[1,3-benzothiazol-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1nc2ccccc2s1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[1,3-benzothiazol-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is CMMSTRQEQLMKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O2S/c21-12-8-9-13(14(22)11-12)18(24-10-4-3-6-16(24)20(25)26)19-23-15-5-1-2-7-17(15)27-19/h1-2,5,7-9,11,16,18H,3-4,6,10H2,(H,25,26).
What are the key properties of 1-[1,3-benzothiazol-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid?
1-[1,3-benzothiazol-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 421.35 g/mol, XLogP of 5.63, 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-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3554521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).