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

C23H26N4O3 — CID 50828022

IUPAC3-[4-(azepan-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc(-c3ccc(N4CCCCCC4)cc3)no2)c1
InChIInChI=1S/C23H26N4O3/c1-29-20-8-6-7-17(15-20)16-24-22(28)23-25-21(26-30-23)18-9-11-19(12-10-18)27-13-4-2-3-5-14-27/h6-12,15H,2-5,13-14,16H2,1H3,(H,24,28)
InChIKeyHTACOBSVGGEBLP-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.06
Rot. Bonds6

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

3-[4-(azepan-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 50828022) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[4-(azepan-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-(azepan-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID50828022
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name3-[4-(azepan-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc(-c3ccc(N4CCCCCC4)cc3)no2)c1
InChIInChI=1S/C23H26N4O3/c1-29-20-8-6-7-17(15-20)16-24-22(28)23-25-21(26-30-23)18-9-11-19(12-10-18)27-13-4-2-3-5-14-27/h6-12,15H,2-5,13-14,16H2,1H3,(H,24,28)
InChIKeyHTACOBSVGGEBLP-UHFFFAOYSA-N
XLogP4.06
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(azepan-1-yl)phenyl]-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 50827856
N-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50827823
N-(2-methoxyethyl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50828031
N-[(3-methoxyphenyl)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide
CID 22521077
(3-methoxyphenyl)-[4-[3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole-5-carbonyl]piperazin-1-yl]methanone
CID 50827770
3-[4-(azepan-1-yl)phenyl]-N-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 50827764
N-propyl-3-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50827969
N-[(3-methoxyphenyl)methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53138957
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53205292
N-[(3-methoxyphenyl)methyl]-4-(6-piperidin-1-ylpyrimidin-4-yl)benzamide
CID 53098915
3-[2-(azepan-1-yl)-4-pyridinyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53175290
N-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 50827829

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[4-(azepan-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 50828022) is 3-[4-(azepan-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[4-(azepan-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[4-(azepan-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is COc1cccc(CNC(=O)c2nc(-c3ccc(N4CCCCCC4)cc3)no2)c1.
What is the InChIKey of 3-[4-(azepan-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is HTACOBSVGGEBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-29-20-8-6-7-17(15-20)16-24-22(28)23-25-21(26-30-23)18-9-11-19(12-10-18)27-13-4-2-3-5-14-27/h6-12,15H,2-5,13-14,16H2,1H3,(H,24,28).
What are the key properties of 3-[4-(azepan-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
3-[4-(azepan-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 50828022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).