6-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-N-methylsulfonyl-6-phenylhex-5-enamide

C31H33N3O6S — CID 57008727

About 6-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-N-methylsulfonyl-6-phenylhex-5-enamide

6-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-N-methylsulfonyl-6-phenylhex-5-enamide (PubChem CID 57008727) has the molecular formula C31H33N3O6S and a molecular weight of 575.69 g/mol. Its IUPAC name is 6-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-N-methylsulfonyl-6-phenylhex-5-enamide.

Molecular Properties

• Compound Name: 6-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-N-methylsulfonyl-6-phenylhex-5-enamide
• PubChem CID: 57008727
• Molecular Formula: C31H33N3O6S
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.21
• IUPAC Name: 6-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-N-methylsulfonyl-6-phenylhex-5-enamide
• SMILES: Cc1oc(-c2ccccc2)nc1COc1ccc(CONC(=CCCCC(=O)NS(C)(=O)=O)c2ccccc2)cc1
• InChI: InChI=1S/C31H33N3O6S/c1-23-29(32-31(40-23)26-13-7-4-8-14-26)22-38-27-19-17-24(18-20-27)21-39-33-28(25-11-5-3-6-12-25)15-9-10-16-30(35)34-41(2,36)37/h3-8,11-15,17-20,33H,9-10,16,21-22H2,1-2H3,(H,34,35)
• InChIKey: VYGDZULGJMNAEK-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 119.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-N-methylsulfonyl-6-phenylhex-5-enamide?

The IUPAC name of 6-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-N-methylsulfonyl-6-phenylhex-5-enamide (CID 57008727) is 6-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-N-methylsulfonyl-6-phenylhex-5-enamide.

What is the SMILES notation for 6-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-N-methylsulfonyl-6-phenylhex-5-enamide?

The canonical SMILES for 6-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-N-methylsulfonyl-6-phenylhex-5-enamide is Cc1oc(-c2ccccc2)nc1COc1ccc(CONC(=CCCCC(=O)NS(C)(=O)=O)c2ccccc2)cc1.

What is the InChIKey of 6-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-N-methylsulfonyl-6-phenylhex-5-enamide?

The InChIKey is VYGDZULGJMNAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O6S/c1-23-29(32-31(40-23)26-13-7-4-8-14-26)22-38-27-19-17-24(18-20-27)21-39-33-28(25-11-5-3-6-12-25)15-9-10-16-30(35)34-41(2,36)37/h3-8,11-15,17-20,33H,9-10,16,21-22H2,1-2H3,(H,34,35).

What are the key properties of 6-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-N-methylsulfonyl-6-phenylhex-5-enamide?

6-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-N-methylsulfonyl-6-phenylhex-5-enamide has a molecular weight of 575.69 g/mol, XLogP of 5.54, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-N-methylsulfonyl-6-phenylhex-5-enamide is sourced from PubChem (CID 57008727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).