1-[(5-chlorothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid

C19H22ClNO4S — CID 4679089

IUPAC1-[(5-chlorothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccc(Cl)s2)N2CCCCC2C(=O)O)c(OC)c1
InChIInChI=1S/C19H22ClNO4S/c1-24-12-6-7-13(15(11-12)25-2)18(16-8-9-17(20)26-16)21-10-4-3-5-14(21)19(22)23/h6-9,11,14,18H,3-5,10H2,1-2H3,(H,22,23)
InChIKeyQHQAILYPMCYIFV-UHFFFAOYSA-N
MW395.91 g/mol
LogP4.45
Rot. Bonds6

About 1-[(5-chlorothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[(5-chlorothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4679089) has the molecular formula C19H22ClNO4S and a molecular weight of 395.91 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4679089
Molecular FormulaC19H22ClNO4S
Molecular Weight395.91 g/mol
Exact Mass395.10
IUPAC Name1-[(5-chlorothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccc(Cl)s2)N2CCCCC2C(=O)O)c(OC)c1
InChIInChI=1S/C19H22ClNO4S/c1-24-12-6-7-13(15(11-12)25-2)18(16-8-9-17(20)26-16)21-10-4-3-5-14(21)19(22)23/h6-9,11,14,18H,3-5,10H2,1-2H3,(H,22,23)
InChIKeyQHQAILYPMCYIFV-UHFFFAOYSA-N
XLogP4.45
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-chlorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4262373
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 5137992
1-[(3-chlorophenyl)-(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4587330
1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3928362
1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3880859
1-[(2,4-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3579365
1-[(2-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5107059
1-[(2,4-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3570235
1-[(2,4-dimethoxyphenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4018579
1-[(2,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4263028
1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3686880
1-[(4-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3368599

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 4679089) is 1-[(5-chlorothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid is COc1ccc(C(c2ccc(Cl)s2)N2CCCCC2C(=O)O)c(OC)c1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is QHQAILYPMCYIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO4S/c1-24-12-6-7-13(15(11-12)25-2)18(16-8-9-17(20)26-16)21-10-4-3-5-14(21)19(22)23/h6-9,11,14,18H,3-5,10H2,1-2H3,(H,22,23).
What are the key properties of 1-[(5-chlorothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[(5-chlorothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 395.91 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4679089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).