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

C13H16FN3OS — CID 66051857

IUPAC4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCC(N)CCc1nc(CSc2ccccc2F)no1
InChIInChI=1S/C13H16FN3OS/c1-9(15)6-7-13-16-12(17-18-13)8-19-11-5-3-2-4-10(11)14/h2-5,9H,6-8,15H2,1H3
InChIKeyVIRUQDUTMQHKFG-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.78
Rot. Bonds6

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

4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 66051857) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID66051857
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCC(N)CCc1nc(CSc2ccccc2F)no1
InChIInChI=1S/C13H16FN3OS/c1-9(15)6-7-13-16-12(17-18-13)8-19-11-5-3-2-4-10(11)14/h2-5,9H,6-8,15H2,1H3
InChIKeyVIRUQDUTMQHKFG-UHFFFAOYSA-N
XLogP2.78
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 66051857) is 4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine is CC(N)CCc1nc(CSc2ccccc2F)no1.
What is the InChIKey of 4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is VIRUQDUTMQHKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-9(15)6-7-13-16-12(17-18-13)8-19-11-5-3-2-4-10(11)14/h2-5,9H,6-8,15H2,1H3.
What are the key properties of 4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 281.36 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 66051857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).