N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazole-5-carboxamide

C21H23N3O5 — CID 42535852

IUPACN-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc(-c3ccc(OC(C)C)cc3)no2)cc1OC
InChIInChI=1S/C21H23N3O5/c1-13(2)28-16-8-6-15(7-9-16)19-23-21(29-24-19)20(25)22-12-14-5-10-17(26-3)18(11-14)27-4/h5-11,13H,12H2,1-4H3,(H,22,25)
InChIKeyDWTSDJGEDQXVAF-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.47
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazole-5-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 42535852) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID42535852
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc(-c3ccc(OC(C)C)cc3)no2)cc1OC
InChIInChI=1S/C21H23N3O5/c1-13(2)28-16-8-6-15(7-9-16)19-23-21(29-24-19)20(25)22-12-14-5-10-17(26-3)18(11-14)27-4/h5-11,13H,12H2,1-4H3,(H,22,25)
InChIKeyDWTSDJGEDQXVAF-UHFFFAOYSA-N
XLogP3.47
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-hydroxyphenyl)ethyl]-3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 42581185
N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 16765831
N-[(3,4-dimethoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17442023
3-(3,4-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 43819048
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 16765617
N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083893
N-[(1R)-1-phenylethyl]-3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 51815176
3-(3,4-dimethoxyphenyl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083952
3-(3,4-dimethoxyphenyl)-N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16765622
N-[(3,4-dimethoxyphenyl)methyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 20885287
N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 9269043
5-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 110391547

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazole-5-carboxamide (CID 42535852) is N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazole-5-carboxamide is COc1ccc(CNC(=O)c2nc(-c3ccc(OC(C)C)cc3)no2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is DWTSDJGEDQXVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-13(2)28-16-8-6-15(7-9-16)19-23-21(29-24-19)20(25)22-12-14-5-10-17(26-3)18(11-14)27-4/h5-11,13H,12H2,1-4H3,(H,22,25).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazole-5-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 42535852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).