5-methyl-1-(4-methylsulfanylbenzoyl)piperidine-3-carboxylic acid

C15H19NO3S — CID 122119170

IUPAC5-methyl-1-(4-methylsulfanylbenzoyl)piperidine-3-carboxylic acid
SMILESCSc1ccc(C(=O)N2CC(C)CC(C(=O)O)C2)cc1
InChIInChI=1S/C15H19NO3S/c1-10-7-12(15(18)19)9-16(8-10)14(17)11-3-5-13(20-2)6-4-11/h3-6,10,12H,7-9H2,1-2H3,(H,18,19)
InChIKeyBKULEEAUSJVCIN-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.59
Rot. Bonds3

About 5-methyl-1-(4-methylsulfanylbenzoyl)piperidine-3-carboxylic acid

5-methyl-1-(4-methylsulfanylbenzoyl)piperidine-3-carboxylic acid (PubChem CID 122119170) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 5-methyl-1-(4-methylsulfanylbenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(4-methylsulfanylbenzoyl)piperidine-3-carboxylic acid
PubChem CID122119170
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name5-methyl-1-(4-methylsulfanylbenzoyl)piperidine-3-carboxylic acid
SMILESCSc1ccc(C(=O)N2CC(C)CC(C(=O)O)C2)cc1
InChIInChI=1S/C15H19NO3S/c1-10-7-12(15(18)19)9-16(8-10)14(17)11-3-5-13(20-2)6-4-11/h3-6,10,12H,7-9H2,1-2H3,(H,18,19)
InChIKeyBKULEEAUSJVCIN-UHFFFAOYSA-N
XLogP2.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122118920
5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid
CID 122119619
1-(3,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119496
1-[4-(carbamoylamino)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119371
5-methyl-1-[4-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
CID 122119085
[4-(4-methylsulfanylphenyl)phenyl]-(3-piperidin-1-ylazetidin-1-yl)methanone
CID 119071128
1-(3-fluoro-5-methylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118872
1-(1,3-dihydro-2-benzofuran-5-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118428
1-[4-(3-methoxypropoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118061
(4-chloropiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 79205656
1-(1-benzothiophene-5-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118282
1-(4-butylsulfonylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122117138

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-methylsulfanylbenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-(4-methylsulfanylbenzoyl)piperidine-3-carboxylic acid (CID 122119170) is 5-methyl-1-(4-methylsulfanylbenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(4-methylsulfanylbenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-(4-methylsulfanylbenzoyl)piperidine-3-carboxylic acid is CSc1ccc(C(=O)N2CC(C)CC(C(=O)O)C2)cc1.
What is the InChIKey of 5-methyl-1-(4-methylsulfanylbenzoyl)piperidine-3-carboxylic acid?
The InChIKey is BKULEEAUSJVCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-10-7-12(15(18)19)9-16(8-10)14(17)11-3-5-13(20-2)6-4-11/h3-6,10,12H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 5-methyl-1-(4-methylsulfanylbenzoyl)piperidine-3-carboxylic acid?
5-methyl-1-(4-methylsulfanylbenzoyl)piperidine-3-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-methylsulfanylbenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122119170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).