N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide

C22H25N3O4 — CID 6492243

IUPACN-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1OC
InChIInChI=1S/C22H25N3O4/c1-22(2,3)16-9-6-14(7-10-16)20-24-19(29-25-20)13-23-21(26)15-8-11-17(27-4)18(12-15)28-5/h6-12H,13H2,1-5H3,(H,23,26)
InChIKeyAGKBRKKOVIDRMK-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.98
Rot. Bonds6

About N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide

N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide (PubChem CID 6492243) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide
PubChem CID6492243
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1OC
InChIInChI=1S/C22H25N3O4/c1-22(2,3)16-9-6-14(7-10-16)20-24-19(29-25-20)13-23-21(26)15-8-11-17(27-4)18(12-15)28-5/h6-12H,13H2,1-5H3,(H,23,26)
InChIKeyAGKBRKKOVIDRMK-UHFFFAOYSA-N
XLogP3.98
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-tert-butylphenoxy)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 6494855
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethylpropanamide
CID 6492223
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide
CID 3161681
4-tert-butyl-N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 16867237
N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 16765831
4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 8852512
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
1-[3-methoxy-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]ethanone
CID 30386873
4-methoxy-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid
CID 67718067
N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083893
4-tert-butyl-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 46300146
2-(4-chlorophenoxy)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropanamide
CID 6494801

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide (CID 6492243) is N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1OC.
What is the InChIKey of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide?
The InChIKey is AGKBRKKOVIDRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-22(2,3)16-9-6-14(7-10-16)20-24-19(29-25-20)13-23-21(26)15-8-11-17(27-4)18(12-15)28-5/h6-12H,13H2,1-5H3,(H,23,26).
What are the key properties of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide?
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide has a molecular weight of 395.46 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 6492243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).