5-bromo-3-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide

C20H16BrN3O3 — CID 39835126

IUPAC5-bromo-3-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCc2nc(-c3ccccc3)no2)oc2ccc(Br)cc12
InChIInChI=1S/C20H16BrN3O3/c1-12-15-11-14(21)7-8-16(15)26-18(12)20(25)22-10-9-17-23-19(24-27-17)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,22,25)
InChIKeyHUKGEIADWWWEEA-UHFFFAOYSA-N
MW426.27 g/mol
LogP4.53
Rot. Bonds5

About 5-bromo-3-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide

5-bromo-3-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide (PubChem CID 39835126) has the molecular formula C20H16BrN3O3 and a molecular weight of 426.27 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide
PubChem CID39835126
Molecular FormulaC20H16BrN3O3
Molecular Weight426.27 g/mol
Exact Mass425.04
IUPAC Name5-bromo-3-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCc2nc(-c3ccccc3)no2)oc2ccc(Br)cc12
InChIInChI=1S/C20H16BrN3O3/c1-12-15-11-14(21)7-8-16(15)26-18(12)20(25)22-10-9-17-23-19(24-27-17)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,22,25)
InChIKeyHUKGEIADWWWEEA-UHFFFAOYSA-N
XLogP4.53
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5,7-dimethyl-4-oxo-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]chromene-2-carboxamide
CID 39835135
N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide
CID 110323289
3,5,7-trimethyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-indole-2-carboxamide
CID 16677139
N-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 83289198
5-bromo-3-methyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
CID 852717
5-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 103767302
2,4-dichloro-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 110323319
5-bromo-N-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 118984853
5-bromo-N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-methyl-1-benzofuran-2-carboxamide
CID 9119619
3-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 54773756
3-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzo[g][1]benzofuran-2-carboxamide
CID 78839014
4-methyl-N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 110323732

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-3-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide (CID 39835126) is 5-bromo-3-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-3-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-3-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCCc2nc(-c3ccccc3)no2)oc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide?
The InChIKey is HUKGEIADWWWEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O3/c1-12-15-11-14(21)7-8-16(15)26-18(12)20(25)22-10-9-17-23-19(24-27-17)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,22,25).
What are the key properties of 5-bromo-3-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide?
5-bromo-3-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 426.27 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 39835126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).