N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide

C29H36BrN5O2 — CID 43933169

IUPACN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(CN2CCCCCC2)cc1)C1CCCN(Cc2nc(-c3ccc(Br)cc3)no2)C1
InChIInChI=1S/C29H36BrN5O2/c30-26-13-11-24(12-14-26)28-32-27(37-33-28)21-35-17-5-6-25(20-35)29(36)31-18-22-7-9-23(10-8-22)19-34-15-3-1-2-4-16-34/h7-14,25H,1-6,15-21H2,(H,31,36)
InChIKeyJZBKLFCAYJLTHK-UHFFFAOYSA-N
MW566.54 g/mol
LogP5.40
Rot. Bonds8

About N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide

N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (PubChem CID 43933169) has the molecular formula C29H36BrN5O2 and a molecular weight of 566.54 g/mol. Its IUPAC name is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
PubChem CID43933169
Molecular FormulaC29H36BrN5O2
Molecular Weight566.54 g/mol
Exact Mass565.21
IUPAC NameN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(CN2CCCCCC2)cc1)C1CCCN(Cc2nc(-c3ccc(Br)cc3)no2)C1
InChIInChI=1S/C29H36BrN5O2/c30-26-13-11-24(12-14-26)28-32-27(37-33-28)21-35-17-5-6-25(20-35)29(36)31-18-22-7-9-23(10-8-22)19-34-15-3-1-2-4-16-34/h7-14,25H,1-6,15-21H2,(H,31,36)
InChIKeyJZBKLFCAYJLTHK-UHFFFAOYSA-N
XLogP5.40
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.54
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43932854
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38143303
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 43930563
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 38115999
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43932658
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43934860
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 43930987
N-[(4-ethoxyphenyl)methyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930994
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide
CID 43933081
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 132668566
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43933597
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 43933510

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (CID 43933169) is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is O=C(NCc1ccc(CN2CCCCCC2)cc1)C1CCCN(Cc2nc(-c3ccc(Br)cc3)no2)C1.
What is the InChIKey of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The InChIKey is JZBKLFCAYJLTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrN5O2/c30-26-13-11-24(12-14-26)28-32-27(37-33-28)21-35-17-5-6-25(20-35)29(36)31-18-22-7-9-23(10-8-22)19-34-15-3-1-2-4-16-34/h7-14,25H,1-6,15-21H2,(H,31,36).
What are the key properties of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide has a molecular weight of 566.54 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43933169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).