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

C23H23N3O5 — CID 53104944

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nc(-c3oc4ccc(C)cc4c3C)no2)cc1OC
InChIInChI=1S/C23H23N3O5/c1-13-5-7-17-16(11-13)14(2)20(30-17)21-25-23(31-26-21)22(27)24-10-9-15-6-8-18(28-3)19(12-15)29-4/h5-8,11-12H,9-10H2,1-4H3,(H,24,27)
InChIKeyWAJKZMRRGHBMFX-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.09
Rot. Bonds7

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53104944) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID53104944
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nc(-c3oc4ccc(C)cc4c3C)no2)cc1OC
InChIInChI=1S/C23H23N3O5/c1-13-5-7-17-16(11-13)14(2)20(30-17)21-25-23(31-26-21)22(27)24-10-9-15-6-8-18(28-3)19(12-15)29-4/h5-8,11-12H,9-10H2,1-4H3,(H,24,27)
InChIKeyWAJKZMRRGHBMFX-UHFFFAOYSA-N
XLogP4.09
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3,5-dimethyl-1-benzofuran-2-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 53081278
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]-5-methylfuro[3,2-b]pyridine-2-carboxamide
CID 16906942
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 122175387
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1-benzofuran-3-carboxamide
CID 110703150
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1,3-oxazole-4-carboxamide
CID 30464265
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 16765617
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 71802444
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-6-methylquinoline-4-carboxamide
CID 3276251
3-(3,4-dimethoxyphenyl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083952
5-(3,5-dimethyl-1-benzofuran-2-yl)-N-[2-(3-methylthiophen-2-yl)ethyl]-1,3,4-oxadiazole-2-carboxamide
CID 53007246
3-(3,4-dimethoxyphenyl)-N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16765622

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide (CID 53104944) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide is COc1ccc(CCNC(=O)c2nc(-c3oc4ccc(C)cc4c3C)no2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is WAJKZMRRGHBMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-13-5-7-17-16(11-13)14(2)20(30-17)21-25-23(31-26-21)22(27)24-10-9-15-6-8-18(28-3)19(12-15)29-4/h5-8,11-12H,9-10H2,1-4H3,(H,24,27).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 421.45 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53104944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).