1-[(4-methylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-2-carboxylic acid

C21H25NO2S — CID 5134803

IUPAC1-[(4-methylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCSc1ccc(C(c2ccc(C)cc2)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C21H25NO2S/c1-15-6-8-16(9-7-15)20(17-10-12-18(25-2)13-11-17)22-14-4-3-5-19(22)21(23)24/h6-13,19-20H,3-5,14H2,1-2H3,(H,23,24)
InChIKeyOBMBVYVMOPWXQK-UHFFFAOYSA-N
MW355.50 g/mol
LogP4.75
Rot. Bonds5

About 1-[(4-methylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-2-carboxylic acid

1-[(4-methylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 5134803) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is 1-[(4-methylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID5134803
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name1-[(4-methylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCSc1ccc(C(c2ccc(C)cc2)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C21H25NO2S/c1-15-6-8-16(9-7-15)20(17-10-12-18(25-2)13-11-17)22-14-4-3-5-19(22)21(23)24/h6-13,19-20H,3-5,14H2,1-2H3,(H,23,24)
InChIKeyOBMBVYVMOPWXQK-UHFFFAOYSA-N
XLogP4.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-ethylphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4011103
1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3991262
1-[(3-chlorophenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 5023473
1-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3939633
1-[(4-methylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 4543661
1-[(4-methylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3938794
1-[(2,5-dimethylphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4009296
1-[(2,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4263028
1-[(4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3881727
1-[(4-ethylphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4557631
1-[(4-ethylphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4307687
1-[(4-methylphenyl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4558158

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(4-methylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-2-carboxylic acid (CID 5134803) is 1-[(4-methylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-methylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-methylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-2-carboxylic acid is CSc1ccc(C(c2ccc(C)cc2)N2CCCCC2C(=O)O)cc1.
What is the InChIKey of 1-[(4-methylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is OBMBVYVMOPWXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-15-6-8-16(9-7-15)20(17-10-12-18(25-2)13-11-17)22-14-4-3-5-19(22)21(23)24/h6-13,19-20H,3-5,14H2,1-2H3,(H,23,24).
What are the key properties of 1-[(4-methylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-2-carboxylic acid?
1-[(4-methylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 355.50 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 5134803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).