1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide

C23H27BrN4O3S — CID 38146913

IUPAC1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide
SMILESO=C(NCCCSCc1ccco1)C1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1
InChIInChI=1S/C23H27BrN4O3S/c24-19-5-1-4-18(14-19)22-26-21(31-27-22)15-28-10-7-17(8-11-28)23(29)25-9-3-13-32-16-20-6-2-12-30-20/h1-2,4-6,12,14,17H,3,7-11,13,15-16H2,(H,25,29)
InChIKeyLSTGVFHBZKWNMK-UHFFFAOYSA-N
MW519.47 g/mol
LogP4.74
Rot. Bonds10

About 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide (PubChem CID 38146913) has the molecular formula C23H27BrN4O3S and a molecular weight of 519.47 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide
PubChem CID38146913
Molecular FormulaC23H27BrN4O3S
Molecular Weight519.47 g/mol
Exact Mass518.10
IUPAC Name1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide
SMILESO=C(NCCCSCc1ccco1)C1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1
InChIInChI=1S/C23H27BrN4O3S/c24-19-5-1-4-18(14-19)22-26-21(31-27-22)15-28-10-7-17(8-11-28)23(29)25-9-3-13-32-16-20-6-2-12-30-20/h1-2,4-6,12,14,17H,3,7-11,13,15-16H2,(H,25,29)
InChIKeyLSTGVFHBZKWNMK-UHFFFAOYSA-N
XLogP4.74
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide 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

N-[3-(furan-2-ylmethylsulfanyl)propyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38149637
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide
CID 38145180
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43927148
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-3-carboxamide
CID 43931847
N-[3-[(3-methylphenyl)methylsulfanyl]propyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 38115786
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide
CID 38146040
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide
CID 43932698
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide
CID 43932699
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]piperidine-3-carboxamide
CID 43932701
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-tert-butylpiperidine-4-carboxamide
CID 38145803
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 38146054
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-cyclooctylpiperidine-4-carboxamide
CID 38146443

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide (CID 38146913) is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide is O=C(NCCCSCc1ccco1)C1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1.
What is the InChIKey of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide?
The InChIKey is LSTGVFHBZKWNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O3S/c24-19-5-1-4-18(14-19)22-26-21(31-27-22)15-28-10-7-17(8-11-28)23(29)25-9-3-13-32-16-20-6-2-12-30-20/h1-2,4-6,12,14,17H,3,7-11,13,15-16H2,(H,25,29).
What are the key properties of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide?
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide has a molecular weight of 519.47 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 38146913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).