1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide

C24H27BrN4O2S — CID 43932422

IUPAC1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide
SMILESCc1ccc(SCCNC(=O)C2CCCN(Cc3nc(-c4cccc(Br)c4)no3)C2)cc1
InChIInChI=1S/C24H27BrN4O2S/c1-17-7-9-21(10-8-17)32-13-11-26-24(30)19-5-3-12-29(15-19)16-22-27-23(28-31-22)18-4-2-6-20(25)14-18/h2,4,6-10,14,19H,3,5,11-13,15-16H2,1H3,(H,26,30)
InChIKeyLKWZSVIMJJIORL-UHFFFAOYSA-N
MW515.48 g/mol
LogP4.93
Rot. Bonds8

About 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide (PubChem CID 43932422) has the molecular formula C24H27BrN4O2S and a molecular weight of 515.48 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide
PubChem CID43932422
Molecular FormulaC24H27BrN4O2S
Molecular Weight515.48 g/mol
Exact Mass514.10
IUPAC Name1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide
SMILESCc1ccc(SCCNC(=O)C2CCCN(Cc3nc(-c4cccc(Br)c4)no3)C2)cc1
InChIInChI=1S/C24H27BrN4O2S/c1-17-7-9-21(10-8-17)32-13-11-26-24(30)19-5-3-12-29(15-19)16-22-27-23(28-31-22)18-4-2-6-20(25)14-18/h2,4,6-10,14,19H,3,5,11-13,15-16H2,1H3,(H,26,30)
InChIKeyLKWZSVIMJJIORL-UHFFFAOYSA-N
XLogP4.93
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methylphenyl)sulfanylethyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43929086
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-[(4-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide
CID 43932699
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide
CID 43929509
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide
CID 43932698
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide
CID 43930780
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide
CID 43932639
N-[2-(4-chlorophenyl)sulfanylethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930782
N-(2-tert-butylsulfanylethyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930412
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 43932574
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylphenyl)piperidine-3-carboxamide
CID 43932378
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide
CID 43932713

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide (CID 43932422) is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide is Cc1ccc(SCCNC(=O)C2CCCN(Cc3nc(-c4cccc(Br)c4)no3)C2)cc1.
What is the InChIKey of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide?
The InChIKey is LKWZSVIMJJIORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O2S/c1-17-7-9-21(10-8-17)32-13-11-26-24(30)19-5-3-12-29(15-19)16-22-27-23(28-31-22)18-4-2-6-20(25)14-18/h2,4,6-10,14,19H,3,5,11-13,15-16H2,1H3,(H,26,30).
What are the key properties of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide?
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide has a molecular weight of 515.48 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide is sourced from PubChem (CID 43932422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).