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

C21H21BrN4O2 — CID 4018213

IUPACN-(4-bromophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
SMILESCc1ccc(-c2noc(C3CCCCN3C(=O)Nc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C21H21BrN4O2/c1-14-5-7-15(8-6-14)19-24-20(28-25-19)18-4-2-3-13-26(18)21(27)23-17-11-9-16(22)10-12-17/h5-12,18H,2-4,13H2,1H3,(H,23,27)
InChIKeyZSQKGURKXQRZPV-UHFFFAOYSA-N
MW441.33 g/mol
LogP5.57
Rot. Bonds3

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

N-(4-bromophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide (PubChem CID 4018213) has the molecular formula C21H21BrN4O2 and a molecular weight of 441.33 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
PubChem CID4018213
Molecular FormulaC21H21BrN4O2
Molecular Weight441.33 g/mol
Exact Mass440.08
IUPAC NameN-(4-bromophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
SMILESCc1ccc(-c2noc(C3CCCCN3C(=O)Nc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C21H21BrN4O2/c1-14-5-7-15(8-6-14)19-24-20(28-25-19)18-4-2-3-13-26(18)21(27)23-17-11-9-16(22)10-12-17/h5-12,18H,2-4,13H2,1H3,(H,23,27)
InChIKeyZSQKGURKXQRZPV-UHFFFAOYSA-N
XLogP5.57
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.33
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromophenyl)-2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 4239791
N-(3-chloro-4-methylphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 42760816
2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)piperidine-1-carboxamide
CID 4283064
N-(4-ethylphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 3608714
(2S)-N-(4-cyanophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 7411418
(2S)-N-(3,4-dichlorophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 7410850
(2R)-N-(3-chloro-4-fluorophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7262196
2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,6-dimethylphenyl)pyrrolidine-1-carboxamide
CID 42765361
cyclopropyl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3364840
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 3294802
N-(3-methoxyphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 4567625
(2R)-N-(3-methylphenyl)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7362376

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide?
The IUPAC name of N-(4-bromophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide (CID 4018213) is N-(4-bromophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide is Cc1ccc(-c2noc(C3CCCCN3C(=O)Nc3ccc(Br)cc3)n2)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide?
The InChIKey is ZSQKGURKXQRZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O2/c1-14-5-7-15(8-6-14)19-24-20(28-25-19)18-4-2-3-13-26(18)21(27)23-17-11-9-16(22)10-12-17/h5-12,18H,2-4,13H2,1H3,(H,23,27).
What are the key properties of N-(4-bromophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide?
N-(4-bromophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide has a molecular weight of 441.33 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide is sourced from PubChem (CID 4018213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).