N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide

C21H26N4O3 — CID 53104966

IUPACN-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc2oc(-c3noc(C(=O)NCCN4CCCCCC4)n3)c(C)c2c1
InChIInChI=1S/C21H26N4O3/c1-14-7-8-17-16(13-14)15(2)18(27-17)19-23-21(28-24-19)20(26)22-9-12-25-10-5-3-4-6-11-25/h7-8,13H,3-6,9-12H2,1-2H3,(H,22,26)
InChIKeyGTKRFUSOQXMDFC-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.71
Rot. Bonds5

About N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide

N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53104966) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID53104966
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc2oc(-c3noc(C(=O)NCCN4CCCCCC4)n3)c(C)c2c1
InChIInChI=1S/C21H26N4O3/c1-14-7-8-17-16(13-14)15(2)18(27-17)19-23-21(28-24-19)20(26)22-9-12-25-10-5-3-4-6-11-25/h7-8,13H,3-6,9-12H2,1-2H3,(H,22,26)
InChIKeyGTKRFUSOQXMDFC-UHFFFAOYSA-N
XLogP3.71
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide with MolForge

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Related Compounds

3-(3,5-dimethyl-1-benzofuran-2-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53104980
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53104944
3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53104923
3-(4-fluorophenyl)-N-(2-piperidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 42581866
5-(3,5-dimethyl-1-benzofuran-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3,4-oxadiazole-2-carboxamide
CID 53081250
3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 53104918
N-[2-(4-chlorophenyl)ethyl]-3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53104986
N-[2-(azepan-1-yl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 53205331
3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 53104922
N-benzyl-3-(3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53104839
3-[2-(4-methylphenyl)sulfonylethyl]-N-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133810
5-methyl-N-(2-piperidin-1-ylethyl)-1H-indazole-3-carboxamide
CID 78878733

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide (CID 53104966) is N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide is Cc1ccc2oc(-c3noc(C(=O)NCCN4CCCCCC4)n3)c(C)c2c1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is GTKRFUSOQXMDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-14-7-8-17-16(13-14)15(2)18(27-17)19-23-21(28-24-19)20(26)22-9-12-25-10-5-3-4-6-11-25/h7-8,13H,3-6,9-12H2,1-2H3,(H,22,26).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide?
N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53104966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).