(3,5-dimethylfuran-2-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone

C15H19N3O3 — CID 99778689

IUPAC(3,5-dimethylfuran-2-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
SMILESCc1cc(C)c(C(=O)N2CCCCC[C@H]2c2ncon2)o1
InChIInChI=1S/C15H19N3O3/c1-10-8-11(2)21-13(10)15(19)18-7-5-3-4-6-12(18)14-16-9-20-17-14/h8-9,12H,3-7H2,1-2H3/t12-/m0/s1
InChIKeyIUXIHWMNUHDUMH-LBPRGKRZSA-N
MW289.33 g/mol
LogP3.04
Rot. Bonds2

About (3,5-dimethylfuran-2-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone

(3,5-dimethylfuran-2-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone (PubChem CID 99778689) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is (3,5-dimethylfuran-2-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethylfuran-2-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
PubChem CID99778689
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name(3,5-dimethylfuran-2-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
SMILESCc1cc(C)c(C(=O)N2CCCCC[C@H]2c2ncon2)o1
InChIInChI=1S/C15H19N3O3/c1-10-8-11(2)21-13(10)15(19)18-7-5-3-4-6-12(18)14-16-9-20-17-14/h8-9,12H,3-7H2,1-2H3/t12-/m0/s1
InChIKeyIUXIHWMNUHDUMH-LBPRGKRZSA-N
XLogP3.04
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylfuran-2-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
The IUPAC name of (3,5-dimethylfuran-2-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone (CID 99778689) is (3,5-dimethylfuran-2-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone.
What is the SMILES notation for (3,5-dimethylfuran-2-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
The canonical SMILES for (3,5-dimethylfuran-2-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone is Cc1cc(C)c(C(=O)N2CCCCC[C@H]2c2ncon2)o1.
What is the InChIKey of (3,5-dimethylfuran-2-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
The InChIKey is IUXIHWMNUHDUMH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-10-8-11(2)21-13(10)15(19)18-7-5-3-4-6-12(18)14-16-9-20-17-14/h8-9,12H,3-7H2,1-2H3/t12-/m0/s1.
What are the key properties of (3,5-dimethylfuran-2-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
(3,5-dimethylfuran-2-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone has a molecular weight of 289.33 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylfuran-2-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone is sourced from PubChem (CID 99778689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).