1-[(2,6-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid

C20H25NO4S — CID 4242446

IUPAC1-[(2,6-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(OC)c1C(c1ccc(C)s1)N1CCCC(C(=O)O)C1
InChIInChI=1S/C20H25NO4S/c1-13-9-10-17(26-13)19(21-11-5-6-14(12-21)20(22)23)18-15(24-2)7-4-8-16(18)25-3/h4,7-10,14,19H,5-6,11-12H2,1-3H3,(H,22,23)
InChIKeyAAFQQEBCUHOUMZ-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.96
Rot. Bonds6

About 1-[(2,6-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid

1-[(2,6-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 4242446) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-[(2,6-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,6-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
PubChem CID4242446
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name1-[(2,6-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(OC)c1C(c1ccc(C)s1)N1CCCC(C(=O)O)C1
InChIInChI=1S/C20H25NO4S/c1-13-9-10-17(26-13)19(21-11-5-6-14(12-21)20(22)23)18-15(24-2)7-4-8-16(18)25-3/h4,7-10,14,19H,5-6,11-12H2,1-3H3,(H,22,23)
InChIKeyAAFQQEBCUHOUMZ-UHFFFAOYSA-N
XLogP3.96
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-methylthiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4272913
1-[(2,6-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4022024
1-[(2,6-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4014045
1-[(2-chlorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3984942
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
1-[(5-methylthiophen-2-yl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 4299177
1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3910684
1-[(5-bromothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4299523
1-[(2-bromo-4,5-dimethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3554128
1-[(5-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4684788
1-[(2,6-dimethoxyphenyl)-thiophen-2-ylmethyl]piperidine-4-carboxylic acid
CID 4527953
1-[(5-bromothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5039045

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2,6-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid (CID 4242446) is 1-[(2,6-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,6-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,6-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid is COc1cccc(OC)c1C(c1ccc(C)s1)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(2,6-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is AAFQQEBCUHOUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-13-9-10-17(26-13)19(21-11-5-6-14(12-21)20(22)23)18-15(24-2)7-4-8-16(18)25-3/h4,7-10,14,19H,5-6,11-12H2,1-3H3,(H,22,23).
What are the key properties of 1-[(2,6-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
1-[(2,6-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 375.49 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4242446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).