4-methyl-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-4-carboxylic acid

C15H20N2O3S — CID 63123386

IUPAC4-methyl-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-4-carboxylic acid
SMILESCSc1cccc(NC(=O)N2CCC(C)(C(=O)O)CC2)c1
InChIInChI=1S/C15H20N2O3S/c1-15(13(18)19)6-8-17(9-7-15)14(20)16-11-4-3-5-12(10-11)21-2/h3-5,10H,6-9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyQZZBDBXFKPQFTJ-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.13
Rot. Bonds3

About 4-methyl-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-4-carboxylic acid

4-methyl-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-4-carboxylic acid (PubChem CID 63123386) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-methyl-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-4-carboxylic acid
PubChem CID63123386
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name4-methyl-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-4-carboxylic acid
SMILESCSc1cccc(NC(=O)N2CCC(C)(C(=O)O)CC2)c1
InChIInChI=1S/C15H20N2O3S/c1-15(13(18)19)6-8-17(9-7-15)14(20)16-11-4-3-5-12(10-11)21-2/h3-5,10H,6-9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyQZZBDBXFKPQFTJ-UHFFFAOYSA-N
XLogP3.13
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methylsulfanylphenyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 11964833
1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318366
(3R)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121226
(3S)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81125642
1-[(4-chloro-3-fluorophenyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63124130
N-(3-methylsulfanylphenyl)-3-pyrrolidin-1-ylazetidine-1-carboxamide
CID 23139938
3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145879
4,4-dimethyl-N-phenylpiperidine-1-carboxamide
CID 110749467
N-(3-aminophenyl)-4,4-dimethylpiperidine-1-carboxamide
CID 55156325
3-(3-methoxyphenyl)-N-(3-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 11964834
N-(3-chlorophenyl)-4-hydroxy-4-methylpiperidine-1-carboxamide
CID 23071915
N-(3-methylsulfanylphenyl)-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxamide
CID 56814992

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-methyl-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-4-carboxylic acid (CID 63123386) is 4-methyl-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-methyl-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-4-carboxylic acid is CSc1cccc(NC(=O)N2CCC(C)(C(=O)O)CC2)c1.
What is the InChIKey of 4-methyl-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is QZZBDBXFKPQFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-15(13(18)19)6-8-17(9-7-15)14(20)16-11-4-3-5-12(10-11)21-2/h3-5,10H,6-9H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 4-methyl-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-4-carboxylic acid?
4-methyl-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 63123386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).