N-[3-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide

C11H16F3N3O2S — CID 71914583

IUPACN-[3-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)c1nnc(SCCCNC(=O)C(F)(F)F)o1
InChIInChI=1S/C11H16F3N3O2S/c1-10(2,3)8-16-17-9(19-8)20-6-4-5-15-7(18)11(12,13)14/h4-6H2,1-3H3,(H,15,18)
InChIKeyGPFORARVAHOKBA-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.53
Rot. Bonds5

About N-[3-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide

N-[3-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide (PubChem CID 71914583) has the molecular formula C11H16F3N3O2S and a molecular weight of 311.33 g/mol. Its IUPAC name is N-[3-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide
PubChem CID71914583
Molecular FormulaC11H16F3N3O2S
Molecular Weight311.33 g/mol
Exact Mass311.09
IUPAC NameN-[3-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)c1nnc(SCCCNC(=O)C(F)(F)F)o1
InChIInChI=1S/C11H16F3N3O2S/c1-10(2,3)8-16-17-9(19-8)20-6-4-5-15-7(18)11(12,13)14/h4-6H2,1-3H3,(H,15,18)
InChIKeyGPFORARVAHOKBA-UHFFFAOYSA-N
XLogP2.53
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.53
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-[3-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide (CID 71914583) is N-[3-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide is CC(C)(C)c1nnc(SCCCNC(=O)C(F)(F)F)o1.
What is the InChIKey of N-[3-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide?
The InChIKey is GPFORARVAHOKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2S/c1-10(2,3)8-16-17-9(19-8)20-6-4-5-15-7(18)11(12,13)14/h4-6H2,1-3H3,(H,15,18).
What are the key properties of N-[3-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide?
N-[3-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide has a molecular weight of 311.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 71914583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).