1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid

C24H25NO2S — CID 3663021

IUPAC1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
SMILESCSc1ccc(C(c2cccc3ccccc23)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C24H25NO2S/c1-28-20-13-11-18(12-14-20)23(25-15-5-8-19(16-25)24(26)27)22-10-4-7-17-6-2-3-9-21(17)22/h2-4,6-7,9-14,19,23H,5,8,15-16H2,1H3,(H,26,27)
InChIKeyVKBDNAWBNFXGNV-UHFFFAOYSA-N
MW391.54 g/mol
LogP5.45
Rot. Bonds5

About 1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid

1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid (PubChem CID 3663021) 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-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
PubChem CID3663021
Molecular FormulaC24H25NO2S
Molecular Weight391.54 g/mol
Exact Mass391.16
IUPAC Name1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
SMILESCSc1ccc(C(c2cccc3ccccc23)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C24H25NO2S/c1-28-20-13-11-18(12-14-20)23(25-15-5-8-19(16-25)24(26)27)22-10-4-7-17-6-2-3-9-21(17)22/h2-4,6-7,9-14,19,23H,5,8,15-16H2,1H3,(H,26,27)
InChIKeyVKBDNAWBNFXGNV-UHFFFAOYSA-N
XLogP5.45
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 ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
CID 4654889
1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3991262
1-[naphthalen-1-yl(pyridin-3-yl)methyl]piperidine-3-carboxylic acid
CID 5157264
1-[(4-methylsulfanylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 4271286
1-[naphthalen-1-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4288267
1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
CID 4992968
1-[(3-methyl-2-pyridinyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
CID 3631451
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
CID 3315928
1-[(5-bromothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
CID 3915873
1-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 3465091
1-[(4-methylsulfanylphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3465094
1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 3872440

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid (CID 3663021) is 1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid is CSc1ccc(C(c2cccc3ccccc23)N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid?
The InChIKey is VKBDNAWBNFXGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2S/c1-28-20-13-11-18(12-14-20)23(25-15-5-8-19(16-25)24(26)27)22-10-4-7-17-6-2-3-9-21(17)22/h2-4,6-7,9-14,19,23H,5,8,15-16H2,1H3,(H,26,27).
What are the key properties of 1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid?
1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid has a molecular weight of 391.54 g/mol, XLogP of 5.45, 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-3-carboxylic acid is sourced from PubChem (CID 3663021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).