3-[4-(azepan-1-yl)phenyl]-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide

C23H26N4O2 — CID 50827856

IUPAC3-[4-(azepan-1-yl)phenyl]-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(CNC(=O)c2nc(-c3ccc(N4CCCCCC4)cc3)no2)cc1
InChIInChI=1S/C23H26N4O2/c1-17-6-8-18(9-7-17)16-24-22(28)23-25-21(26-29-23)19-10-12-20(13-11-19)27-14-4-2-3-5-15-27/h6-13H,2-5,14-16H2,1H3,(H,24,28)
InChIKeyWNMUXJTZTUPOBF-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.36
Rot. Bonds5

About 3-[4-(azepan-1-yl)phenyl]-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide

3-[4-(azepan-1-yl)phenyl]-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 50827856) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-[4-(azepan-1-yl)phenyl]-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-(azepan-1-yl)phenyl]-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID50827856
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name3-[4-(azepan-1-yl)phenyl]-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(CNC(=O)c2nc(-c3ccc(N4CCCCCC4)cc3)no2)cc1
InChIInChI=1S/C23H26N4O2/c1-17-6-8-18(9-7-17)16-24-22(28)23-25-21(26-29-23)19-10-12-20(13-11-19)27-14-4-2-3-5-15-27/h6-13H,2-5,14-16H2,1H3,(H,24,28)
InChIKeyWNMUXJTZTUPOBF-UHFFFAOYSA-N
XLogP4.36
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 50827829
3-[4-(azepan-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 50828022
N-(2-methoxyethyl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50828031
N-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50827823
N-propyl-3-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50827969
3-[4-(azepan-1-yl)phenyl]-N-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 50827764
N-[(4-fluorophenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 50827954
N-butan-2-yl-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50827865
N-[(4-ethoxyphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 50827871
(4-methylphenyl)-[4-[3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole-5-carbonyl]piperazin-1-yl]methanone
CID 50827747
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53205292
3-[4-(azepan-1-yl)phenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 95057371

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-yl)phenyl]-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[4-(azepan-1-yl)phenyl]-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 50827856) is 3-[4-(azepan-1-yl)phenyl]-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[4-(azepan-1-yl)phenyl]-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[4-(azepan-1-yl)phenyl]-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1ccc(CNC(=O)c2nc(-c3ccc(N4CCCCCC4)cc3)no2)cc1.
What is the InChIKey of 3-[4-(azepan-1-yl)phenyl]-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is WNMUXJTZTUPOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-17-6-8-18(9-7-17)16-24-22(28)23-25-21(26-29-23)19-10-12-20(13-11-19)27-14-4-2-3-5-15-27/h6-13H,2-5,14-16H2,1H3,(H,24,28).
What are the key properties of 3-[4-(azepan-1-yl)phenyl]-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
3-[4-(azepan-1-yl)phenyl]-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 390.49 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-yl)phenyl]-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 50827856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).