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

C13H16FN3OS — CID 66051284

IUPAC1-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCC(C)C(N)c1nc(CSc2ccccc2F)no1
InChIInChI=1S/C13H16FN3OS/c1-8(2)12(15)13-16-11(17-18-13)7-19-10-6-4-3-5-9(10)14/h3-6,8,12H,7,15H2,1-2H3
InChIKeyHYLSEJGUBVPWBL-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.16
Rot. Bonds5

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

1-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (PubChem CID 66051284) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name1-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
PubChem CID66051284
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name1-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCC(C)C(N)c1nc(CSc2ccccc2F)no1
InChIInChI=1S/C13H16FN3OS/c1-8(2)12(15)13-16-11(17-18-13)7-19-10-6-4-3-5-9(10)14/h3-6,8,12H,7,15H2,1-2H3
InChIKeyHYLSEJGUBVPWBL-UHFFFAOYSA-N
XLogP3.16
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The IUPAC name of 1-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (CID 66051284) is 1-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 1-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The canonical SMILES for 1-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is CC(C)C(N)c1nc(CSc2ccccc2F)no1.
What is the InChIKey of 1-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The InChIKey is HYLSEJGUBVPWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-8(2)12(15)13-16-11(17-18-13)7-19-10-6-4-3-5-9(10)14/h3-6,8,12H,7,15H2,1-2H3.
What are the key properties of 1-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
1-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine has a molecular weight of 281.36 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 66051284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).