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

C16H20BrNO3S — CID 122118511

IUPAC1-[3-(4-bromophenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)CCSc2ccc(Br)cc2)C1
InChIInChI=1S/C16H20BrNO3S/c1-11-8-12(16(20)21)10-18(9-11)15(19)6-7-22-14-4-2-13(17)3-5-14/h2-5,11-12H,6-10H2,1H3,(H,20,21)
InChIKeyZPHKAEXRVCFYOG-UHFFFAOYSA-N
MW386.31 g/mol
LogP3.50
Rot. Bonds5

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

1-[3-(4-bromophenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122118511) has the molecular formula C16H20BrNO3S and a molecular weight of 386.31 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122118511
Molecular FormulaC16H20BrNO3S
Molecular Weight386.31 g/mol
Exact Mass385.03
IUPAC Name1-[3-(4-bromophenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)CCSc2ccc(Br)cc2)C1
InChIInChI=1S/C16H20BrNO3S/c1-11-8-12(16(20)21)10-18(9-11)15(19)6-7-22-14-4-2-13(17)3-5-14/h2-5,11-12H,6-10H2,1H3,(H,20,21)
InChIKeyZPHKAEXRVCFYOG-UHFFFAOYSA-N
XLogP3.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-(4-bromophenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119166
(3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 119174244
1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid
CID 119166762
1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid
CID 119355314
3-(4-bromophenyl)sulfanyl-1-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]propan-1-one
CID 97091456
1-(3-butylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118192
1-[(4-bromophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101767
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
CID 79410531
(3R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 81126736
3-(4-bromophenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one
CID 119473732
3-(4-chlorophenyl)sulfanyl-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]propan-1-one
CID 79410640
5-methyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 122119448

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[3-(4-bromophenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid (CID 122118511) is 1-[3-(4-bromophenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(4-bromophenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(4-bromophenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)CCSc2ccc(Br)cc2)C1.
What is the InChIKey of 1-[3-(4-bromophenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is ZPHKAEXRVCFYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3S/c1-11-8-12(16(20)21)10-18(9-11)15(19)6-7-22-14-4-2-13(17)3-5-14/h2-5,11-12H,6-10H2,1H3,(H,20,21).
What are the key properties of 1-[3-(4-bromophenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid?
1-[3-(4-bromophenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 386.31 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122118511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).