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

C20H25NO4S — CID 4272762

IUPAC1-[(2,5-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(OC)c(C(c2sccc2C)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C20H25NO4S/c1-13-9-11-26-19(13)18(21-10-5-4-6-16(21)20(22)23)15-12-14(24-2)7-8-17(15)25-3/h7-9,11-12,16,18H,4-6,10H2,1-3H3,(H,22,23)
InChIKeyQBJHLTIZSKEYSQ-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.10
Rot. Bonds6

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

1-[(2,5-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid (PubChem CID 4272762) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-[(2,5-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
PubChem CID4272762
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name1-[(2,5-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(OC)c(C(c2sccc2C)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C20H25NO4S/c1-13-9-11-26-19(13)18(21-10-5-4-6-16(21)20(22)23)15-12-14(24-2)7-8-17(15)25-3/h7-9,11-12,16,18H,4-6,10H2,1-3H3,(H,22,23)
InChIKeyQBJHLTIZSKEYSQ-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-methoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3946231
1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3686880
1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4648766
1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3934510
1-[(2,5-dimethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5039262
1-[(2,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5040339
1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 4027240
1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3945279
1-[(3-chlorophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5033524
1-[(2,5-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3323628
1-[1-(2,5-dimethoxyphenyl)propyl]piperidine-2-carboxylic acid
CID 4559409
1-[(2,3-dimethoxyphenyl)-(2,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3966588

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2,5-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid (CID 4272762) is 1-[(2,5-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,5-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid is COc1ccc(OC)c(C(c2sccc2C)N2CCCCC2C(=O)O)c1.
What is the InChIKey of 1-[(2,5-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
The InChIKey is QBJHLTIZSKEYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-13-9-11-26-19(13)18(21-10-5-4-6-16(21)20(22)23)15-12-14(24-2)7-8-17(15)25-3/h7-9,11-12,16,18H,4-6,10H2,1-3H3,(H,22,23).
What are the key properties of 1-[(2,5-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
1-[(2,5-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid has a molecular weight of 375.49 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4272762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).