N-[3-[1-(1-ethoxypropoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanamide

C19H31F3N2O4S — CID 143964888

About N-[3-[1-(1-ethoxypropoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanamide

N-[3-[1-(1-ethoxypropoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanamide (PubChem CID 143964888) has the molecular formula C19H31F3N2O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[3-[1-(1-ethoxypropoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanamide.

Molecular Properties

• Compound Name: N-[3-[1-(1-ethoxypropoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanamide
• PubChem CID: 143964888
• Molecular Formula: C19H31F3N2O4S
• Molecular Weight: 440.53 g/mol
• Exact Mass: 440.20
• IUPAC Name: N-[3-[1-(1-ethoxypropoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanamide
• SMILES: CCOC(CC)OCC(C)(C)c1cc(NC(=O)C(C)(C)SCCC(F)(F)F)on1
• InChI: InChI=1S/C19H31F3N2O4S/c1-7-15(26-8-2)27-12-17(3,4)13-11-14(28-24-13)23-16(25)18(5,6)29-10-9-19(20,21)22/h11,15H,7-10,12H2,1-6H3,(H,23,25)
• InChIKey: IKFDWDKQCKICSQ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 73.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.53
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(1-ethoxypropoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanamide?

The IUPAC name of N-[3-[1-(1-ethoxypropoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanamide (CID 143964888) is N-[3-[1-(1-ethoxypropoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanamide.

What is the SMILES notation for N-[3-[1-(1-ethoxypropoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanamide?

The canonical SMILES for N-[3-[1-(1-ethoxypropoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanamide is CCOC(CC)OCC(C)(C)c1cc(NC(=O)C(C)(C)SCCC(F)(F)F)on1.

What is the InChIKey of N-[3-[1-(1-ethoxypropoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanamide?

The InChIKey is IKFDWDKQCKICSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3N2O4S/c1-7-15(26-8-2)27-12-17(3,4)13-11-14(28-24-13)23-16(25)18(5,6)29-10-9-19(20,21)22/h11,15H,7-10,12H2,1-6H3,(H,23,25).

What are the key properties of N-[3-[1-(1-ethoxypropoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanamide?

N-[3-[1-(1-ethoxypropoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanamide has a molecular weight of 440.53 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-(1-ethoxypropoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanamide is sourced from PubChem (CID 143964888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).