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

C20H28N2O4S — CID 119250568

IUPAC1-[4-(3-butylsulfanylpropanoylamino)benzoyl]piperidine-4-carboxylic acid
SMILESCCCCSCCC(=O)Nc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C20H28N2O4S/c1-2-3-13-27-14-10-18(23)21-17-6-4-15(5-7-17)19(24)22-11-8-16(9-12-22)20(25)26/h4-7,16H,2-3,8-14H2,1H3,(H,21,23)(H,25,26)
InChIKeyHYKNITYGQIAWJC-UHFFFAOYSA-N
MW392.52 g/mol
LogP3.49
Rot. Bonds9

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

1-[4-(3-butylsulfanylpropanoylamino)benzoyl]piperidine-4-carboxylic acid (PubChem CID 119250568) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is 1-[4-(3-butylsulfanylpropanoylamino)benzoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-butylsulfanylpropanoylamino)benzoyl]piperidine-4-carboxylic acid
PubChem CID119250568
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name1-[4-(3-butylsulfanylpropanoylamino)benzoyl]piperidine-4-carboxylic acid
SMILESCCCCSCCC(=O)Nc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C20H28N2O4S/c1-2-3-13-27-14-10-18(23)21-17-6-4-15(5-7-17)19(24)22-11-8-16(9-12-22)20(25)26/h4-7,16H,2-3,8-14H2,1H3,(H,21,23)(H,25,26)
InChIKeyHYKNITYGQIAWJC-UHFFFAOYSA-N
XLogP3.49
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[2-(4-ethylphenyl)acetyl]amino]benzoyl]piperidine-4-carboxylic acid
CID 119250666
1-[4-[3-(5-methyloxolan-2-yl)propanoylamino]benzoyl]piperidine-4-carboxylic acid
CID 119250602
1-[4-[3-(2-methylpyrazol-3-yl)propanoylamino]benzoyl]piperidine-4-carboxylic acid
CID 120528058
1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoyl]piperidine-4-carboxylic acid
CID 39080456
N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]pentanamide
CID 4630313
1-(4-benzamidobenzoyl)piperidine-4-carboxylic acid
CID 94830857
1-[4-[(2-ethylbenzoyl)amino]benzoyl]piperidine-4-carboxylic acid
CID 120528033
N-methyl-1-[4-(propanoylamino)benzoyl]piperidine-4-carboxamide
CID 20973011
2-(butylamino)-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54815489
1-[4-(butanoylamino)benzoyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 20972958
N-[4-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]butanamide
CID 54836878
N,N'-bis[4-(piperidine-1-carbonyl)phenyl]nonanediamide
CID 43878316

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-butylsulfanylpropanoylamino)benzoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(3-butylsulfanylpropanoylamino)benzoyl]piperidine-4-carboxylic acid (CID 119250568) is 1-[4-(3-butylsulfanylpropanoylamino)benzoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(3-butylsulfanylpropanoylamino)benzoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(3-butylsulfanylpropanoylamino)benzoyl]piperidine-4-carboxylic acid is CCCCSCCC(=O)Nc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-(3-butylsulfanylpropanoylamino)benzoyl]piperidine-4-carboxylic acid?
The InChIKey is HYKNITYGQIAWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-2-3-13-27-14-10-18(23)21-17-6-4-15(5-7-17)19(24)22-11-8-16(9-12-22)20(25)26/h4-7,16H,2-3,8-14H2,1H3,(H,21,23)(H,25,26).
What are the key properties of 1-[4-(3-butylsulfanylpropanoylamino)benzoyl]piperidine-4-carboxylic acid?
1-[4-(3-butylsulfanylpropanoylamino)benzoyl]piperidine-4-carboxylic acid has a molecular weight of 392.52 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-butylsulfanylpropanoylamino)benzoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119250568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).