N-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanamide

C16H25F3N2O3S — CID 90932244

IUPACN-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanamide
SMILESCOCC(C)(C)c1cc(NC(=O)C(C)(C)SCCCC(F)(F)F)no1
InChIInChI=1S/C16H25F3N2O3S/c1-14(2,10-23-5)11-9-12(21-24-11)20-13(22)15(3,4)25-8-6-7-16(17,18)19/h9H,6-8,10H2,1-5H3,(H,20,21,22)
InChIKeyXGTNHJUDQIPOHS-UHFFFAOYSA-N
MW382.45 g/mol
LogP4.39
Rot. Bonds9

About N-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanamide

N-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanamide (PubChem CID 90932244) has the molecular formula C16H25F3N2O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is N-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanamide.

Molecular Properties

Compound NameN-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanamide
PubChem CID90932244
Molecular FormulaC16H25F3N2O3S
Molecular Weight382.45 g/mol
Exact Mass382.15
IUPAC NameN-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanamide
SMILESCOCC(C)(C)c1cc(NC(=O)C(C)(C)SCCCC(F)(F)F)no1
InChIInChI=1S/C16H25F3N2O3S/c1-14(2,10-23-5)11-9-12(21-24-11)20-13(22)15(3,4)25-8-6-7-16(17,18)19/h9H,6-8,10H2,1-5H3,(H,20,21,22)
InChIKeyXGTNHJUDQIPOHS-UHFFFAOYSA-N
XLogP4.39
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanamide?
The IUPAC name of N-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanamide (CID 90932244) is N-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanamide.
What is the SMILES notation for N-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanamide?
The canonical SMILES for N-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanamide is COCC(C)(C)c1cc(NC(=O)C(C)(C)SCCCC(F)(F)F)no1.
What is the InChIKey of N-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanamide?
The InChIKey is XGTNHJUDQIPOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N2O3S/c1-14(2,10-23-5)11-9-12(21-24-11)20-13(22)15(3,4)25-8-6-7-16(17,18)19/h9H,6-8,10H2,1-5H3,(H,20,21,22).
What are the key properties of N-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanamide?
N-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanamide has a molecular weight of 382.45 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanamide is sourced from PubChem (CID 90932244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).