1-[(3,5-dimethylphenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-2-carboxylic acid

C21H27NO2S — CID 3317088

IUPAC1-[(3,5-dimethylphenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
SMILESCCc1ccc(C(c2cc(C)cc(C)c2)N2CCCCC2C(=O)O)s1
InChIInChI=1S/C21H27NO2S/c1-4-17-8-9-19(25-17)20(16-12-14(2)11-15(3)13-16)22-10-6-5-7-18(22)21(23)24/h8-9,11-13,18,20H,4-7,10H2,1-3H3,(H,23,24)
InChIKeyMLFZVKHYWRNQEA-UHFFFAOYSA-N
MW357.52 g/mol
LogP4.96
Rot. Bonds5

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

1-[(3,5-dimethylphenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-2-carboxylic acid (PubChem CID 3317088) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
PubChem CID3317088
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name1-[(3,5-dimethylphenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
SMILESCCc1ccc(C(c2cc(C)cc(C)c2)N2CCCCC2C(=O)O)s1
InChIInChI=1S/C21H27NO2S/c1-4-17-8-9-19(25-17)20(16-12-14(2)11-15(3)13-16)22-10-6-5-7-18(22)21(23)24/h8-9,11-13,18,20H,4-7,10H2,1-3H3,(H,23,24)
InChIKeyMLFZVKHYWRNQEA-UHFFFAOYSA-N
XLogP4.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(3,5-dimethylphenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-2-carboxylic acid (CID 3317088) is 1-[(3,5-dimethylphenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3,5-dimethylphenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-2-carboxylic acid is CCc1ccc(C(c2cc(C)cc(C)c2)N2CCCCC2C(=O)O)s1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
The InChIKey is MLFZVKHYWRNQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-4-17-8-9-19(25-17)20(16-12-14(2)11-15(3)13-16)22-10-6-5-7-18(22)21(23)24/h8-9,11-13,18,20H,4-7,10H2,1-3H3,(H,23,24).
What are the key properties of 1-[(3,5-dimethylphenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
1-[(3,5-dimethylphenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-2-carboxylic acid has a molecular weight of 357.52 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3317088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).