1-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine

C13H19N3O2S — CID 66229620

IUPAC1-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine
SMILESCCC(N)CSCc1nnc(-c2cc(C)oc2C)o1
InChIInChI=1S/C13H19N3O2S/c1-4-10(14)6-19-7-12-15-16-13(18-12)11-5-8(2)17-9(11)3/h5,10H,4,6-7,14H2,1-3H3
InChIKeyNEMJYMIVGVYYNO-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.92
Rot. Bonds6

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

1-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine (PubChem CID 66229620) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine.

Molecular Properties

Compound Name1-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine
PubChem CID66229620
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name1-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine
SMILESCCC(N)CSCc1nnc(-c2cc(C)oc2C)o1
InChIInChI=1S/C13H19N3O2S/c1-4-10(14)6-19-7-12-15-16-13(18-12)11-5-8(2)17-9(11)3/h5,10H,4,6-7,14H2,1-3H3
InChIKeyNEMJYMIVGVYYNO-UHFFFAOYSA-N
XLogP2.92
TPSA78.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine?
The IUPAC name of 1-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine (CID 66229620) is 1-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine.
What is the SMILES notation for 1-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine?
The canonical SMILES for 1-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine is CCC(N)CSCc1nnc(-c2cc(C)oc2C)o1.
What is the InChIKey of 1-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine?
The InChIKey is NEMJYMIVGVYYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-4-10(14)6-19-7-12-15-16-13(18-12)11-5-8(2)17-9(11)3/h5,10H,4,6-7,14H2,1-3H3.
What are the key properties of 1-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine?
1-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine has a molecular weight of 281.38 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine is sourced from PubChem (CID 66229620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).