1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid

C18H25NO3S — CID 122119166

IUPAC1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(SCCC(=O)N2CC(C)CC(C(=O)O)C2)cc1C
InChIInChI=1S/C18H25NO3S/c1-12-8-15(18(21)22)11-19(10-12)17(20)6-7-23-16-5-4-13(2)14(3)9-16/h4-5,9,12,15H,6-8,10-11H2,1-3H3,(H,21,22)
InChIKeyUZCLXTMRTFNYCN-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.35
Rot. Bonds5

About 1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid

1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122119166) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122119166
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(SCCC(=O)N2CC(C)CC(C(=O)O)C2)cc1C
InChIInChI=1S/C18H25NO3S/c1-12-8-15(18(21)22)11-19(10-12)17(20)6-7-23-16-5-4-13(2)14(3)9-16/h4-5,9,12,15H,6-8,10-11H2,1-3H3,(H,21,22)
InChIKeyUZCLXTMRTFNYCN-UHFFFAOYSA-N
XLogP3.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-bromophenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118511
(3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952395
3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 114679790
3-(3,4-dimethylphenyl)sulfanyl-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119579457
3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43393931
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride
CID 119412196
1-[2-(3,4-dimethylphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119479
1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250959
1-(3,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119496
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one
CID 8638824
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride
CID 119638087
5-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122118920

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid (CID 122119166) is 1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid is Cc1ccc(SCCC(=O)N2CC(C)CC(C(=O)O)C2)cc1C.
What is the InChIKey of 1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is UZCLXTMRTFNYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-12-8-15(18(21)22)11-19(10-12)17(20)6-7-23-16-5-4-13(2)14(3)9-16/h4-5,9,12,15H,6-8,10-11H2,1-3H3,(H,21,22).
What are the key properties of 1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid?
1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 335.47 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122119166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).