N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide

C36H35N3O4 — CID 11635549

About N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide

N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide (PubChem CID 11635549) has the molecular formula C36H35N3O4 and a molecular weight of 573.69 g/mol. Its IUPAC name is N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide
• PubChem CID: 11635549
• Molecular Formula: C36H35N3O4
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.26
• IUPAC Name: N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide
• SMILES: CC(=O)NC[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C36H35N3O4/c1-25-33(39-36(43-25)29-13-7-4-8-14-29)21-22-42-31-19-17-27(18-20-31)23-30(24-37-26(2)40)38-34-16-10-9-15-32(34)35(41)28-11-5-3-6-12-28/h3-20,30,38H,21-24H2,1-2H3,(H,37,40)/t30-/m0/s1
• InChIKey: WCJXONGEWJNZQV-PMERELPUSA-N
• XLogP: 6.66
• TPSA: 93.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide?

The IUPAC name of N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide (CID 11635549) is N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide.

What is the SMILES notation for N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide?

The canonical SMILES for N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide is CC(=O)NC[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide?

The InChIKey is WCJXONGEWJNZQV-PMERELPUSA-N. The full InChI is InChI=1S/C36H35N3O4/c1-25-33(39-36(43-25)29-13-7-4-8-14-29)21-22-42-31-19-17-27(18-20-31)23-30(24-37-26(2)40)38-34-16-10-9-15-32(34)35(41)28-11-5-3-6-12-28/h3-20,30,38H,21-24H2,1-2H3,(H,37,40)/t30-/m0/s1.

What are the key properties of N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide?

N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide has a molecular weight of 573.69 g/mol, XLogP of 6.66, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide is sourced from PubChem (CID 11635549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).