5-bromo-3-methyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]-1-benzofuran-2-carboxamide

C22H18BrN3O3 — CID 19244845

About 5-bromo-3-methyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]-1-benzofuran-2-carboxamide

5-bromo-3-methyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]-1-benzofuran-2-carboxamide (PubChem CID 19244845) has the molecular formula C22H18BrN3O3 and a molecular weight of 452.31 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-3-methyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 19244845
• Molecular Formula: C22H18BrN3O3
• Molecular Weight: 452.31 g/mol
• Exact Mass: 451.05
• IUPAC Name: 5-bromo-3-methyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)Nc2nonc2-c2ccc3c(c2)CCCC3)oc2ccc(Br)cc12
• InChI: InChI=1S/C22H18BrN3O3/c1-12-17-11-16(23)8-9-18(17)28-20(12)22(27)24-21-19(25-29-26-21)15-7-6-13-4-2-3-5-14(13)10-15/h6-11H,2-5H2,1H3,(H,24,26,27)
• InChIKey: AANUIUYJBSKUGE-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.31
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of 5-bromo-3-methyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]-1-benzofuran-2-carboxamide (CID 19244845) is 5-bromo-3-methyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-bromo-3-methyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-bromo-3-methyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2nonc2-c2ccc3c(c2)CCCC3)oc2ccc(Br)cc12.

What is the InChIKey of 5-bromo-3-methyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]-1-benzofuran-2-carboxamide?

The InChIKey is AANUIUYJBSKUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O3/c1-12-17-11-16(23)8-9-18(17)28-20(12)22(27)24-21-19(25-29-26-21)15-7-6-13-4-2-3-5-14(13)10-15/h6-11H,2-5H2,1H3,(H,24,26,27).

What are the key properties of 5-bromo-3-methyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]-1-benzofuran-2-carboxamide?

5-bromo-3-methyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]-1-benzofuran-2-carboxamide has a molecular weight of 452.31 g/mol, XLogP of 5.68, 3 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-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19244845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).