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

C20H25NO4S — CID 4022024

IUPAC1-[(2,6-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(OC)c1C(c1sccc1C)N1CCCC(C(=O)O)C1
InChIInChI=1S/C20H25NO4S/c1-13-9-11-26-19(13)18(21-10-5-6-14(12-21)20(22)23)17-15(24-2)7-4-8-16(17)25-3/h4,7-9,11,14,18H,5-6,10,12H2,1-3H3,(H,22,23)
InChIKeyXHGXRLBTHBSJTN-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.96
Rot. Bonds6

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

1-[(2,6-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 4022024) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-[(2,6-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,6-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
PubChem CID4022024
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name1-[(2,6-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(OC)c1C(c1sccc1C)N1CCCC(C(=O)O)C1
InChIInChI=1S/C20H25NO4S/c1-13-9-11-26-19(13)18(21-10-5-6-14(12-21)20(22)23)17-15(24-2)7-4-8-16(17)25-3/h4,7-9,11,14,18H,5-6,10,12H2,1-3H3,(H,22,23)
InChIKeyXHGXRLBTHBSJTN-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-[(2,6-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4242446
1-[(2,6-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4014045
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
1-[(2,6-dimethoxyphenyl)-thiophen-2-ylmethyl]piperidine-4-carboxylic acid
CID 4527953
1-[(3-methylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3345216
1-[(2,4-dimethoxyphenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid
CID 3347577
1-[(2,3-dimethoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4528845
1-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3969691
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3973428
1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4272809
1-[(2,6-dimethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4019790
1-[(5-fluoro-2-methoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4004901

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2,6-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid (CID 4022024) is 1-[(2,6-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,6-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,6-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid is COc1cccc(OC)c1C(c1sccc1C)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(2,6-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is XHGXRLBTHBSJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-13-9-11-26-19(13)18(21-10-5-6-14(12-21)20(22)23)17-15(24-2)7-4-8-16(17)25-3/h4,7-9,11,14,18H,5-6,10,12H2,1-3H3,(H,22,23).
What are the key properties of 1-[(2,6-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
1-[(2,6-dimethoxyphenyl)-(3-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)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4022024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).