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

C23H26N4O5S — CID 53205292

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)no2)cc1
InChIInChI=1S/C23H26N4O5S/c1-31-19-10-6-17(7-11-19)16-24-22(28)23-25-21(26-32-23)18-8-12-20(13-9-18)33(29,30)27-14-4-2-3-5-15-27/h6-13H,2-5,14-16H2,1H3,(H,24,28)
InChIKeyBSGOFMZDIZKORJ-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.24
Rot. Bonds7

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

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53205292) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID53205292
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)no2)cc1
InChIInChI=1S/C23H26N4O5S/c1-31-19-10-6-17(7-11-19)16-24-22(28)23-25-21(26-32-23)18-8-12-20(13-9-18)33(29,30)27-14-4-2-3-5-15-27/h6-13H,2-5,14-16H2,1H3,(H,24,28)
InChIKeyBSGOFMZDIZKORJ-UHFFFAOYSA-N
XLogP3.24
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 16867196
N-(oxolan-2-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 53010218
N-cyclopropyl-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 53010217
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 100680327
3-[4-(azepan-1-yl)phenyl]-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 50827856
N-[(4-methoxyphenyl)methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 2429764
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111181910
piperidin-1-yl-[3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methanone
CID 53031173
3-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108759230
3-[4-(azepan-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 50828022
N-[(3-methoxyphenyl)methyl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 50837187
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861827

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 53205292) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is COc1ccc(CNC(=O)c2nc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)no2)cc1.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is BSGOFMZDIZKORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-31-19-10-6-17(7-11-19)16-24-22(28)23-25-21(26-32-23)18-8-12-20(13-9-18)33(29,30)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-ylsulfonyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 470.55 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53205292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).