1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-methylpiperidine-3-carboxylic acid

C17H23NO3S — CID 122084023

IUPAC1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(C)c(SCC(=O)N2CC(C(=O)O)CCC2C)c1
InChIInChI=1S/C17H23NO3S/c1-11-4-5-12(2)15(8-11)22-10-16(19)18-9-14(17(20)21)7-6-13(18)3/h4-5,8,13-14H,6-7,9-10H2,1-3H3,(H,20,21)
InChIKeyCYIVBGDPDZLTKJ-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.11
Rot. Bonds4

About 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-methylpiperidine-3-carboxylic acid

1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122084023) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122084023
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(C)c(SCC(=O)N2CC(C(=O)O)CCC2C)c1
InChIInChI=1S/C17H23NO3S/c1-11-4-5-12(2)15(8-11)22-10-16(19)18-9-14(17(20)21)7-6-13(18)3/h4-5,8,13-14H,6-7,9-10H2,1-3H3,(H,20,21)
InChIKeyCYIVBGDPDZLTKJ-UHFFFAOYSA-N
XLogP3.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-dimethylphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 112786259
(3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81120220
(2S,4S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712321
6-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 122114466
6-methyl-1-[3-(3-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122083730
1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-2-carboxamide
CID 84840649
1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122083734
1-[3-(4-fluorophenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122083841
6-methyl-1-[5-oxo-5-(2,4,6-trimethylphenyl)pentanoyl]piperidine-3-carboxylic acid
CID 122113933
1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122113095
(3R,6S)-6-methyl-1-(2-phenylacetyl)piperidine-3-carboxylic acid
CID 169210694
1-[2-(3,4-difluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122083685

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-methylpiperidine-3-carboxylic acid (CID 122084023) is 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-methylpiperidine-3-carboxylic acid is Cc1ccc(C)c(SCC(=O)N2CC(C(=O)O)CCC2C)c1.
What is the InChIKey of 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is CYIVBGDPDZLTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-11-4-5-12(2)15(8-11)22-10-16(19)18-9-14(17(20)21)7-6-13(18)3/h4-5,8,13-14H,6-7,9-10H2,1-3H3,(H,20,21).
What are the key properties of 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-methylpiperidine-3-carboxylic acid?
1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 321.44 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122084023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).