N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[1-[4-[(4-methoxythiophene-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl]oxamide

C28H28N4O6S — CID 20766852

About N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[1-[4-[(4-methoxythiophene-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl]oxamide

N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[1-[4-[(4-methoxythiophene-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl]oxamide (PubChem CID 20766852) has the molecular formula C28H28N4O6S and a molecular weight of 548.62 g/mol. Its IUPAC name is N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[1-[4-[(4-methoxythiophene-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl]oxamide.

Molecular Properties

• Compound Name: N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[1-[4-[(4-methoxythiophene-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl]oxamide
• PubChem CID: 20766852
• Molecular Formula: C28H28N4O6S
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.17
• IUPAC Name: N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[1-[4-[(4-methoxythiophene-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl]oxamide
• SMILES: COc1cscc1C(=O)Nc1ccc(CC(C)(C)NC(=O)C(=O)Nc2ccc(-c3cnco3)c(OC)c2)cc1
• InChI: InChI=1S/C28H28N4O6S/c1-28(2,12-17-5-7-18(8-6-17)30-25(33)21-14-39-15-24(21)37-4)32-27(35)26(34)31-19-9-10-20(22(11-19)36-3)23-13-29-16-38-23/h5-11,13-16H,12H2,1-4H3,(H,30,33)(H,31,34)(H,32,35)
• InChIKey: IHDVKFXCMRAJOL-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 131.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[1-[4-[(4-methoxythiophene-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl]oxamide?

The IUPAC name of N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[1-[4-[(4-methoxythiophene-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl]oxamide (CID 20766852) is N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[1-[4-[(4-methoxythiophene-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl]oxamide.

What is the SMILES notation for N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[1-[4-[(4-methoxythiophene-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl]oxamide?

The canonical SMILES for N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[1-[4-[(4-methoxythiophene-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl]oxamide is COc1cscc1C(=O)Nc1ccc(CC(C)(C)NC(=O)C(=O)Nc2ccc(-c3cnco3)c(OC)c2)cc1.

What is the InChIKey of N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[1-[4-[(4-methoxythiophene-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl]oxamide?

The InChIKey is IHDVKFXCMRAJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O6S/c1-28(2,12-17-5-7-18(8-6-17)30-25(33)21-14-39-15-24(21)37-4)32-27(35)26(34)31-19-9-10-20(22(11-19)36-3)23-13-29-16-38-23/h5-11,13-16H,12H2,1-4H3,(H,30,33)(H,31,34)(H,32,35).

What are the key properties of N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[1-[4-[(4-methoxythiophene-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl]oxamide?

N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[1-[4-[(4-methoxythiophene-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl]oxamide has a molecular weight of 548.62 g/mol, XLogP of 4.75, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[1-[4-[(4-methoxythiophene-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl]oxamide is sourced from PubChem (CID 20766852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).