2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-N-(2-methyl-7-piperazin-1-yl-2,3-dihydro-1-benzofuran-5-yl)acetamide

C31H33N5O3 — CID 139719059

About 2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-N-(2-methyl-7-piperazin-1-yl-2,3-dihydro-1-benzofuran-5-yl)acetamide

2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-N-(2-methyl-7-piperazin-1-yl-2,3-dihydro-1-benzofuran-5-yl)acetamide (PubChem CID 139719059) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is 2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-N-(2-methyl-7-piperazin-1-yl-2,3-dihydro-1-benzofuran-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-N-(2-methyl-7-piperazin-1-yl-2,3-dihydro-1-benzofuran-5-yl)acetamide
• PubChem CID: 139719059
• Molecular Formula: C31H33N5O3
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.26
• IUPAC Name: 2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-N-(2-methyl-7-piperazin-1-yl-2,3-dihydro-1-benzofuran-5-yl)acetamide
• SMILES: Cc1nc(-c2ccc(-c3ccc(CC(=O)Nc4cc5c(c(N6CCNCC6)c4)OC(C)C5)cc3)c(C)c2)no1
• InChI: InChI=1S/C31H33N5O3/c1-19-14-24(31-33-21(3)39-35-31)8-9-27(19)23-6-4-22(5-7-23)16-29(37)34-26-17-25-15-20(2)38-30(25)28(18-26)36-12-10-32-11-13-36/h4-9,14,17-18,20,32H,10-13,15-16H2,1-3H3,(H,34,37)
• InChIKey: UPBWGCKGZMNJBC-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 92.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-N-(2-methyl-7-piperazin-1-yl-2,3-dihydro-1-benzofuran-5-yl)acetamide?

The IUPAC name of 2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-N-(2-methyl-7-piperazin-1-yl-2,3-dihydro-1-benzofuran-5-yl)acetamide (CID 139719059) is 2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-N-(2-methyl-7-piperazin-1-yl-2,3-dihydro-1-benzofuran-5-yl)acetamide.

What is the SMILES notation for 2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-N-(2-methyl-7-piperazin-1-yl-2,3-dihydro-1-benzofuran-5-yl)acetamide?

The canonical SMILES for 2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-N-(2-methyl-7-piperazin-1-yl-2,3-dihydro-1-benzofuran-5-yl)acetamide is Cc1nc(-c2ccc(-c3ccc(CC(=O)Nc4cc5c(c(N6CCNCC6)c4)OC(C)C5)cc3)c(C)c2)no1.

What is the InChIKey of 2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-N-(2-methyl-7-piperazin-1-yl-2,3-dihydro-1-benzofuran-5-yl)acetamide?

The InChIKey is UPBWGCKGZMNJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-19-14-24(31-33-21(3)39-35-31)8-9-27(19)23-6-4-22(5-7-23)16-29(37)34-26-17-25-15-20(2)38-30(25)28(18-26)36-12-10-32-11-13-36/h4-9,14,17-18,20,32H,10-13,15-16H2,1-3H3,(H,34,37).

What are the key properties of 2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-N-(2-methyl-7-piperazin-1-yl-2,3-dihydro-1-benzofuran-5-yl)acetamide?

2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-N-(2-methyl-7-piperazin-1-yl-2,3-dihydro-1-benzofuran-5-yl)acetamide has a molecular weight of 523.64 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-N-(2-methyl-7-piperazin-1-yl-2,3-dihydro-1-benzofuran-5-yl)acetamide is sourced from PubChem (CID 139719059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).