6-[bis(2-methylpropyl)amino]-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]hexan-2-one

C26H40N2O4S — CID 159314908

About 6-[bis(2-methylpropyl)amino]-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]hexan-2-one

6-[bis(2-methylpropyl)amino]-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]hexan-2-one (PubChem CID 159314908) has the molecular formula C26H40N2O4S and a molecular weight of 476.68 g/mol. Its IUPAC name is 6-[bis(2-methylpropyl)amino]-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]hexan-2-one.

Molecular Properties

• Compound Name: 6-[bis(2-methylpropyl)amino]-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]hexan-2-one
• PubChem CID: 159314908
• Molecular Formula: C26H40N2O4S
• Molecular Weight: 476.68 g/mol
• Exact Mass: 476.27
• IUPAC Name: 6-[bis(2-methylpropyl)amino]-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]hexan-2-one
• SMILES: Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)CCCCN(CC(C)C)CC(C)C)c(C)o2)cc1
• InChI: InChI=1S/C26H40N2O4S/c1-19(2)15-28(16-20(3)4)14-8-7-9-24(29)17-33(30,31)18-25-22(6)32-26(27-25)23-12-10-21(5)11-13-23/h10-13,19-20H,7-9,14-18H2,1-6H3
• InChIKey: LCZYXZQQOWCTHT-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 80.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.68
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[bis(2-methylpropyl)amino]-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]hexan-2-one?

The IUPAC name of 6-[bis(2-methylpropyl)amino]-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]hexan-2-one (CID 159314908) is 6-[bis(2-methylpropyl)amino]-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]hexan-2-one.

What is the SMILES notation for 6-[bis(2-methylpropyl)amino]-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]hexan-2-one?

The canonical SMILES for 6-[bis(2-methylpropyl)amino]-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]hexan-2-one is Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)CCCCN(CC(C)C)CC(C)C)c(C)o2)cc1.

What is the InChIKey of 6-[bis(2-methylpropyl)amino]-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]hexan-2-one?

The InChIKey is LCZYXZQQOWCTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O4S/c1-19(2)15-28(16-20(3)4)14-8-7-9-24(29)17-33(30,31)18-25-22(6)32-26(27-25)23-12-10-21(5)11-13-23/h10-13,19-20H,7-9,14-18H2,1-6H3.

What are the key properties of 6-[bis(2-methylpropyl)amino]-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]hexan-2-one?

6-[bis(2-methylpropyl)amino]-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]hexan-2-one has a molecular weight of 476.68 g/mol, XLogP of 5.23, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[bis(2-methylpropyl)amino]-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]hexan-2-one is sourced from PubChem (CID 159314908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).