1-[(5-ethylthiophen-2-yl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid

C20H25NO2S — CID 3431985

IUPAC1-[(5-ethylthiophen-2-yl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCc1ccc(C(c2ccc(C)cc2)N2CCCCC2C(=O)O)s1
InChIInChI=1S/C20H25NO2S/c1-3-16-11-12-18(24-16)19(15-9-7-14(2)8-10-15)21-13-5-4-6-17(21)20(22)23/h7-12,17,19H,3-6,13H2,1-2H3,(H,22,23)
InChIKeyGBKJAIPKSKWEHY-UHFFFAOYSA-N
MW343.49 g/mol
LogP4.65
Rot. Bonds5

About 1-[(5-ethylthiophen-2-yl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid

1-[(5-ethylthiophen-2-yl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 3431985) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID3431985
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name1-[(5-ethylthiophen-2-yl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCc1ccc(C(c2ccc(C)cc2)N2CCCCC2C(=O)O)s1
InChIInChI=1S/C20H25NO2S/c1-3-16-11-12-18(24-16)19(15-9-7-14(2)8-10-15)21-13-5-4-6-17(21)20(22)23/h7-12,17,19H,3-6,13H2,1-2H3,(H,22,23)
InChIKeyGBKJAIPKSKWEHY-UHFFFAOYSA-N
XLogP4.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid (CID 3431985) is 1-[(5-ethylthiophen-2-yl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid is CCc1ccc(C(c2ccc(C)cc2)N2CCCCC2C(=O)O)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is GBKJAIPKSKWEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-3-16-11-12-18(24-16)19(15-9-7-14(2)8-10-15)21-13-5-4-6-17(21)20(22)23/h7-12,17,19H,3-6,13H2,1-2H3,(H,22,23).
What are the key properties of 1-[(5-ethylthiophen-2-yl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid?
1-[(5-ethylthiophen-2-yl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 343.49 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3431985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).