2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(1S)-1-(3,5-dimethyl-2-pyridinyl)-4-methylpentyl]acetamide

C29H35N3O4 — CID 90186402

About 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(1S)-1-(3,5-dimethyl-2-pyridinyl)-4-methylpentyl]acetamide

2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(1S)-1-(3,5-dimethyl-2-pyridinyl)-4-methylpentyl]acetamide (PubChem CID 90186402) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(1S)-1-(3,5-dimethyl-2-pyridinyl)-4-methylpentyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(1S)-1-(3,5-dimethyl-2-pyridinyl)-4-methylpentyl]acetamide
• PubChem CID: 90186402
• Molecular Formula: C29H35N3O4
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.26
• IUPAC Name: 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(1S)-1-(3,5-dimethyl-2-pyridinyl)-4-methylpentyl]acetamide
• SMILES: Cc1cnc([C@H](CCC(C)C)NC(=O)Cc2ccc3oc(C(O)c4c(C)noc4C)cc3c2)c(C)c1
• InChI: InChI=1S/C29H35N3O4/c1-16(2)7-9-23(28-18(4)11-17(3)15-30-28)31-26(33)13-21-8-10-24-22(12-21)14-25(35-24)29(34)27-19(5)32-36-20(27)6/h8,10-12,14-16,23,29,34H,7,9,13H2,1-6H3,(H,31,33)/t23-,29?/m0/s1
• InChIKey: KUMIJJVCGTUCST-QASNXKAYSA-N
• XLogP: 5.97
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(1S)-1-(3,5-dimethyl-2-pyridinyl)-4-methylpentyl]acetamide?

The IUPAC name of 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(1S)-1-(3,5-dimethyl-2-pyridinyl)-4-methylpentyl]acetamide (CID 90186402) is 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(1S)-1-(3,5-dimethyl-2-pyridinyl)-4-methylpentyl]acetamide.

What is the SMILES notation for 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(1S)-1-(3,5-dimethyl-2-pyridinyl)-4-methylpentyl]acetamide?

The canonical SMILES for 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(1S)-1-(3,5-dimethyl-2-pyridinyl)-4-methylpentyl]acetamide is Cc1cnc([C@H](CCC(C)C)NC(=O)Cc2ccc3oc(C(O)c4c(C)noc4C)cc3c2)c(C)c1.

What is the InChIKey of 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(1S)-1-(3,5-dimethyl-2-pyridinyl)-4-methylpentyl]acetamide?

The InChIKey is KUMIJJVCGTUCST-QASNXKAYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-16(2)7-9-23(28-18(4)11-17(3)15-30-28)31-26(33)13-21-8-10-24-22(12-21)14-25(35-24)29(34)27-19(5)32-36-20(27)6/h8,10-12,14-16,23,29,34H,7,9,13H2,1-6H3,(H,31,33)/t23-,29?/m0/s1.

What are the key properties of 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(1S)-1-(3,5-dimethyl-2-pyridinyl)-4-methylpentyl]acetamide?

2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(1S)-1-(3,5-dimethyl-2-pyridinyl)-4-methylpentyl]acetamide has a molecular weight of 489.62 g/mol, XLogP of 5.97, 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)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(1S)-1-(3,5-dimethyl-2-pyridinyl)-4-methylpentyl]acetamide is sourced from PubChem (CID 90186402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).