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

C14H18FN3OS — CID 81072376

IUPAC2-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
SMILESCCC(CN)Cc1nc(CSc2ccccc2F)no1
InChIInChI=1S/C14H18FN3OS/c1-2-10(8-16)7-14-17-13(18-19-14)9-20-12-6-4-3-5-11(12)15/h3-6,10H,2,7-9,16H2,1H3
InChIKeyLQNWALIGCPOHQC-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.03
Rot. Bonds7

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

2-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine (PubChem CID 81072376) has the molecular formula C14H18FN3OS and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine.

Molecular Properties

Compound Name2-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
PubChem CID81072376
Molecular FormulaC14H18FN3OS
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC Name2-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
SMILESCCC(CN)Cc1nc(CSc2ccccc2F)no1
InChIInChI=1S/C14H18FN3OS/c1-2-10(8-16)7-14-17-13(18-19-14)9-20-12-6-4-3-5-11(12)15/h3-6,10H,2,7-9,16H2,1H3
InChIKeyLQNWALIGCPOHQC-UHFFFAOYSA-N
XLogP3.03
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The IUPAC name of 2-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine (CID 81072376) is 2-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine.
What is the SMILES notation for 2-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The canonical SMILES for 2-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine is CCC(CN)Cc1nc(CSc2ccccc2F)no1.
What is the InChIKey of 2-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The InChIKey is LQNWALIGCPOHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3OS/c1-2-10(8-16)7-14-17-13(18-19-14)9-20-12-6-4-3-5-11(12)15/h3-6,10H,2,7-9,16H2,1H3.
What are the key properties of 2-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
2-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine has a molecular weight of 295.38 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 81072376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).