6-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]piperidine-3-carboxylic acid

C19H26N2O4S — CID 122114326

IUPAC6-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]piperidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)CSC(C)C(=O)N2CC(C(=O)O)CCC2C)cc1
InChIInChI=1S/C19H26N2O4S/c1-12-4-8-16(9-5-12)20-17(22)11-26-14(3)18(23)21-10-15(19(24)25)7-6-13(21)2/h4-5,8-9,13-15H,6-7,10-11H2,1-3H3,(H,20,22)(H,24,25)
InChIKeyVTYBZFQBKSPFMJ-UHFFFAOYSA-N
MW378.49 g/mol
LogP2.77
Rot. Bonds6

About 6-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]piperidine-3-carboxylic acid

6-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]piperidine-3-carboxylic acid (PubChem CID 122114326) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is 6-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]piperidine-3-carboxylic acid
PubChem CID122114326
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name6-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]piperidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)CSC(C)C(=O)N2CC(C(=O)O)CCC2C)cc1
InChIInChI=1S/C19H26N2O4S/c1-12-4-8-16(9-5-12)20-17(22)11-26-14(3)18(23)21-10-15(19(24)25)7-6-13(21)2/h4-5,8-9,13-15H,6-7,10-11H2,1-3H3,(H,20,22)(H,24,25)
InChIKeyVTYBZFQBKSPFMJ-UHFFFAOYSA-N
XLogP2.77
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 47102669
2-[1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 46442127
1-[2-(4-methylanilino)-2-oxoethyl]-6-oxopiperidine-3-carboxylic acid
CID 62230640
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-piperidin-3-ylpropanamide
CID 119425787
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methylpiperidin-3-yl)propanamide
CID 120577866
2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119350440
1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122114037
2-[1-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 43001971
N-(4-fluorophenyl)-2-[1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanylacetamide
CID 55675683
6-methyl-1-[(2R)-2-phenylpropanoyl]piperidine-3-carboxylic acid
CID 122112962
(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 9301686
N-(2-amino-1-cyclohexylethyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 119590006

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]piperidine-3-carboxylic acid (CID 122114326) is 6-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]piperidine-3-carboxylic acid is Cc1ccc(NC(=O)CSC(C)C(=O)N2CC(C(=O)O)CCC2C)cc1.
What is the InChIKey of 6-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]piperidine-3-carboxylic acid?
The InChIKey is VTYBZFQBKSPFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-12-4-8-16(9-5-12)20-17(22)11-26-14(3)18(23)21-10-15(19(24)25)7-6-13(21)2/h4-5,8-9,13-15H,6-7,10-11H2,1-3H3,(H,20,22)(H,24,25).
What are the key properties of 6-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]piperidine-3-carboxylic acid?
6-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]piperidine-3-carboxylic acid has a molecular weight of 378.49 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122114326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).