5-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)piperidine-3-carboxylic acid

C16H21NO3S — CID 122118920

IUPAC5-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)piperidine-3-carboxylic acid
SMILESCSc1ccc(C)c(C(=O)N2CC(C)CC(C(=O)O)C2)c1
InChIInChI=1S/C16H21NO3S/c1-10-6-12(16(19)20)9-17(8-10)15(18)14-7-13(21-3)5-4-11(14)2/h4-5,7,10,12H,6,8-9H2,1-3H3,(H,19,20)
InChIKeyICAPFADNYGJWEO-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.90
Rot. Bonds3

About 5-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)piperidine-3-carboxylic acid

5-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)piperidine-3-carboxylic acid (PubChem CID 122118920) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 5-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)piperidine-3-carboxylic acid
PubChem CID122118920
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name5-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)piperidine-3-carboxylic acid
SMILESCSc1ccc(C)c(C(=O)N2CC(C)CC(C(=O)O)C2)c1
InChIInChI=1S/C16H21NO3S/c1-10-6-12(16(19)20)9-17(8-10)15(18)14-7-13(21-3)5-4-11(14)2/h4-5,7,10,12H,6,8-9H2,1-3H3,(H,19,20)
InChIKeyICAPFADNYGJWEO-UHFFFAOYSA-N
XLogP2.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-1-(4-methylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122119170
4-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63720294
1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119554
1-(3,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119496
1-[5-(diethylsulfamoyl)-2-methylbenzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119239
(2-methyl-5-methylsulfanylphenyl)-(2-methylmorpholin-4-yl)methanone
CID 42942154
1-(5-fluoro-2-iodobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118403
1-(2,3-difluorobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118890
1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119166
(3-amino-5-methylpiperidin-1-yl)-(2-chloro-5-methylsulfanylphenyl)methanone
CID 79994151
1-[2-fluoro-4-(4-fluorophenyl)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118292
1-(3-ethyl-6-methylpyridazine-4-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122117046

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)piperidine-3-carboxylic acid (CID 122118920) is 5-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)piperidine-3-carboxylic acid is CSc1ccc(C)c(C(=O)N2CC(C)CC(C(=O)O)C2)c1.
What is the InChIKey of 5-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)piperidine-3-carboxylic acid?
The InChIKey is ICAPFADNYGJWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-10-6-12(16(19)20)9-17(8-10)15(18)14-7-13(21-3)5-4-11(14)2/h4-5,7,10,12H,6,8-9H2,1-3H3,(H,19,20).
What are the key properties of 5-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)piperidine-3-carboxylic acid?
5-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)piperidine-3-carboxylic acid has a molecular weight of 307.42 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122118920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).