2-[2-[(3-aminoazetidin-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide

C34H36N4O3 — CID 71246732

About 2-[2-[(3-aminoazetidin-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide

2-[2-[(3-aminoazetidin-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide (PubChem CID 71246732) has the molecular formula C34H36N4O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is 2-[2-[(3-aminoazetidin-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[(3-aminoazetidin-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide
• PubChem CID: 71246732
• Molecular Formula: C34H36N4O3
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.28
• IUPAC Name: 2-[2-[(3-aminoazetidin-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide
• SMILES: Cc1ccc(C(NC(=O)Cc2ccc3oc(C(c4c(C)noc4C)N4CC(N)C4)cc3c2)c2ccccc2)c(C)c1
• InChI: InChI=1S/C34H36N4O3/c1-20-10-12-28(21(2)14-20)33(25-8-6-5-7-9-25)36-31(39)16-24-11-13-29-26(15-24)17-30(40-29)34(38-18-27(35)19-38)32-22(3)37-41-23(32)4/h5-15,17,27,33-34H,16,18-19,35H2,1-4H3,(H,36,39)
• InChIKey: SGRNGKNJILAERY-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 97.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-aminoazetidin-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide?

The IUPAC name of 2-[2-[(3-aminoazetidin-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide (CID 71246732) is 2-[2-[(3-aminoazetidin-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide.

What is the SMILES notation for 2-[2-[(3-aminoazetidin-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide?

The canonical SMILES for 2-[2-[(3-aminoazetidin-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide is Cc1ccc(C(NC(=O)Cc2ccc3oc(C(c4c(C)noc4C)N4CC(N)C4)cc3c2)c2ccccc2)c(C)c1.

What is the InChIKey of 2-[2-[(3-aminoazetidin-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide?

The InChIKey is SGRNGKNJILAERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O3/c1-20-10-12-28(21(2)14-20)33(25-8-6-5-7-9-25)36-31(39)16-24-11-13-29-26(15-24)17-30(40-29)34(38-18-27(35)19-38)32-22(3)37-41-23(32)4/h5-15,17,27,33-34H,16,18-19,35H2,1-4H3,(H,36,39).

What are the key properties of 2-[2-[(3-aminoazetidin-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide?

2-[2-[(3-aminoazetidin-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide has a molecular weight of 548.69 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3-aminoazetidin-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide is sourced from PubChem (CID 71246732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).