1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid

C24H25NO2S — CID 3991262

IUPAC1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
SMILESCSc1ccc(C(c2cccc3ccccc23)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C24H25NO2S/c1-28-19-14-12-18(13-15-19)23(25-16-5-4-11-22(25)24(26)27)21-10-6-8-17-7-2-3-9-20(17)21/h2-3,6-10,12-15,22-23H,4-5,11,16H2,1H3,(H,26,27)
InChIKeyAQCIEWXYCKVZTB-UHFFFAOYSA-N
MW391.54 g/mol
LogP5.59
Rot. Bonds5

About 1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid

1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid (PubChem CID 3991262) has the molecular formula C24H25NO2S and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
PubChem CID3991262
Molecular FormulaC24H25NO2S
Molecular Weight391.54 g/mol
Exact Mass391.16
IUPAC Name1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
SMILESCSc1ccc(C(c2cccc3ccccc23)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C24H25NO2S/c1-28-19-14-12-18(13-15-19)23(25-16-5-4-11-22(25)24(26)27)21-10-6-8-17-7-2-3-9-20(17)21/h2-3,6-10,12-15,22-23H,4-5,11,16H2,1H3,(H,26,27)
InChIKeyAQCIEWXYCKVZTB-UHFFFAOYSA-N
XLogP5.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-methylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3938794
1-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3939633
1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
CID 3663021
1-[(3-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 4563543
1-[(4-methylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-2-carboxylic acid
CID 5134803
1-[(2-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3481249
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3658747
1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid
CID 3665581
1-[1-benzothiophen-2-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid
CID 4542045
1-[naphthalen-1-yl(quinolin-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3945509
1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4645105
1-[(4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3881727

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid (CID 3991262) is 1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid is CSc1ccc(C(c2cccc3ccccc23)N2CCCCC2C(=O)O)cc1.
What is the InChIKey of 1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid?
The InChIKey is AQCIEWXYCKVZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2S/c1-28-19-14-12-18(13-15-19)23(25-16-5-4-11-22(25)24(26)27)21-10-6-8-17-7-2-3-9-20(17)21/h2-3,6-10,12-15,22-23H,4-5,11,16H2,1H3,(H,26,27).
What are the key properties of 1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid?
1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid has a molecular weight of 391.54 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3991262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).