4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-4-carboxylic acid

C16H21NO3S — CID 63123560

IUPAC4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-4-carboxylic acid
SMILESCSCc1cccc(C(=O)N2CCC(C)(C(=O)O)CC2)c1
InChIInChI=1S/C16H21NO3S/c1-16(15(19)20)6-8-17(9-7-16)14(18)13-5-3-4-12(10-13)11-21-2/h3-5,10H,6-9,11H2,1-2H3,(H,19,20)
InChIKeyNXQUIIFFFFZPAS-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.88
Rot. Bonds4

About 4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-4-carboxylic acid

4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-4-carboxylic acid (PubChem CID 63123560) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-4-carboxylic acid
PubChem CID63123560
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-4-carboxylic acid
SMILESCSCc1cccc(C(=O)N2CCC(C)(C(=O)O)CC2)c1
InChIInChI=1S/C16H21NO3S/c1-16(15(19)20)6-8-17(9-7-16)14(18)13-5-3-4-12(10-13)11-21-2/h3-5,10H,6-9,11H2,1-2H3,(H,19,20)
InChIKeyNXQUIIFFFFZPAS-UHFFFAOYSA-N
XLogP2.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azepan-1-yl-[3-(methylsulfanylmethyl)phenyl]methanone
CID 60667458
2-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-2-carboxylic acid
CID 104595426
4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63721525
[3-(methylsulfanylmethyl)phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 9398005
1-(3,5-dimethylbenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 63123254
1-(3,5-dihydroxybenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 107702562
[3-(aminomethyl)phenyl]-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 63157358
1-(4-fluoro-3-methylbenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 63209441
(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020177
3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63142915
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-[3-(methylsulfanylmethyl)phenyl]methanone
CID 102934385
3-(methylsulfanylmethyl)benzoate
CID 7129113

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-4-carboxylic acid (CID 63123560) is 4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-4-carboxylic acid is CSCc1cccc(C(=O)N2CCC(C)(C(=O)O)CC2)c1.
What is the InChIKey of 4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-4-carboxylic acid?
The InChIKey is NXQUIIFFFFZPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-16(15(19)20)6-8-17(9-7-16)14(18)13-5-3-4-12(10-13)11-21-2/h3-5,10H,6-9,11H2,1-2H3,(H,19,20).
What are the key properties of 4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-4-carboxylic acid?
4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-4-carboxylic acid has a molecular weight of 307.42 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 63123560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).