3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide

C21H19N3O3 — CID 53104936

IUPAC3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cccc(CNC(=O)c2nc(-c3oc4c(C)cccc4c3C)no2)c1
InChIInChI=1S/C21H19N3O3/c1-12-6-4-8-15(10-12)11-22-20(25)21-23-19(24-27-21)18-14(3)16-9-5-7-13(2)17(16)26-18/h4-10H,11H2,1-3H3,(H,22,25)
InChIKeyMWKNGLARYMZWFQ-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.34
Rot. Bonds4

About 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide

3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53104936) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID53104936
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cccc(CNC(=O)c2nc(-c3oc4c(C)cccc4c3C)no2)c1
InChIInChI=1S/C21H19N3O3/c1-12-6-4-8-15(10-12)11-22-20(25)21-23-19(24-27-21)18-14(3)16-9-5-7-13(2)17(16)26-18/h4-10H,11H2,1-3H3,(H,22,25)
InChIKeyMWKNGLARYMZWFQ-UHFFFAOYSA-N
XLogP4.34
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,7-dimethyl-1-benzofuran-2-yl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 53104891
N-benzyl-3-(3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53104839
3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 53104918
3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 53104922
3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53104923
N-benzyl-3-(3-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 6471451
3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53104933
5-methyl-N-[(3-methylphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 110392803
N-[(3-methylphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazole-2-carboxamide
CID 110393000
3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 20931812
3-methyl-5-(2-methylphenyl)-N-[(3-methylphenyl)methyl]-1,2-oxazole-4-carboxamide
CID 46096895
N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 110850770

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 53104936) is 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cccc(CNC(=O)c2nc(-c3oc4c(C)cccc4c3C)no2)c1.
What is the InChIKey of 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is MWKNGLARYMZWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-12-6-4-8-15(10-12)11-22-20(25)21-23-19(24-27-21)18-14(3)16-9-5-7-13(2)17(16)26-18/h4-10H,11H2,1-3H3,(H,22,25).
What are the key properties of 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 361.40 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53104936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).