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

C34H35IN4O3 — CID 89404499

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

2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-[3-(iodoamino)azetidin-1-yl]methyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide (PubChem CID 89404499) has the molecular formula C34H35IN4O3 and a molecular weight of 674.58 g/mol. Its IUPAC name is 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-[3-(iodoamino)azetidin-1-yl]methyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-[3-(iodoamino)azetidin-1-yl]methyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide
• PubChem CID: 89404499
• Molecular Formula: C34H35IN4O3
• Molecular Weight: 674.58 g/mol
• Exact Mass: 674.18
• IUPAC Name: 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-[3-(iodoamino)azetidin-1-yl]methyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide
• SMILES: Cc1ccc(C(NC(=O)Cc2ccc3oc(C(c4c(C)noc4C)N4CC(NI)C4)cc3c2)c2ccccc2)c(C)c1
• InChI: InChI=1S/C34H35IN4O3/c1-20-10-12-28(21(2)14-20)33(25-8-6-5-7-9-25)36-31(40)16-24-11-13-29-26(15-24)17-30(41-29)34(39-18-27(19-39)37-35)32-22(3)38-42-23(32)4/h5-15,17,27,33-34,37H,16,18-19H2,1-4H3,(H,36,40)
• InChIKey: FZHKNAGFVIZXBY-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 83.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.58
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-[3-(iodoamino)azetidin-1-yl]methyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide (CID 89404499) is 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-[3-(iodoamino)azetidin-1-yl]methyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide.

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

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

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

The InChIKey is FZHKNAGFVIZXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35IN4O3/c1-20-10-12-28(21(2)14-20)33(25-8-6-5-7-9-25)36-31(40)16-24-11-13-29-26(15-24)17-30(41-29)34(39-18-27(19-39)37-35)32-22(3)38-42-23(32)4/h5-15,17,27,33-34,37H,16,18-19H2,1-4H3,(H,36,40).

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

2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-[3-(iodoamino)azetidin-1-yl]methyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide has a molecular weight of 674.58 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-[3-(iodoamino)azetidin-1-yl]methyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide is sourced from PubChem (CID 89404499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).