3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropan-1-amine

C15H20FN3OS — CID 66072592

IUPAC3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCc1nc(CSc2ccc(F)cc2)no1
InChIInChI=1S/C15H20FN3OS/c1-11(2)17-9-3-4-15-18-14(19-20-15)10-21-13-7-5-12(16)6-8-13/h5-8,11,17H,3-4,9-10H2,1-2H3
InChIKeyBGOZCNXLXNBNHL-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.43
Rot. Bonds8

About 3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropan-1-amine

3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropan-1-amine (PubChem CID 66072592) has the molecular formula C15H20FN3OS and a molecular weight of 309.41 g/mol. Its IUPAC name is 3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropan-1-amine
PubChem CID66072592
Molecular FormulaC15H20FN3OS
Molecular Weight309.41 g/mol
Exact Mass309.13
IUPAC Name3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCc1nc(CSc2ccc(F)cc2)no1
InChIInChI=1S/C15H20FN3OS/c1-11(2)17-9-3-4-15-18-14(19-20-15)10-21-13-7-5-12(16)6-8-13/h5-8,11,17H,3-4,9-10H2,1-2H3
InChIKeyBGOZCNXLXNBNHL-UHFFFAOYSA-N
XLogP3.43
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.43
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 3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropan-1-amine (CID 66072592) is 3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropan-1-amine is CC(C)NCCCc1nc(CSc2ccc(F)cc2)no1.
What is the InChIKey of 3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropan-1-amine?
The InChIKey is BGOZCNXLXNBNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3OS/c1-11(2)17-9-3-4-15-18-14(19-20-15)10-21-13-7-5-12(16)6-8-13/h5-8,11,17H,3-4,9-10H2,1-2H3.
What are the key properties of 3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropan-1-amine?
3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropan-1-amine has a molecular weight of 309.41 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 66072592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).