N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]butanamide

C14H15N3O4 — CID 5058055

IUPACN-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(-c2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C14H15N3O4/c1-2-3-12(18)15-14-17-16-13(21-14)9-4-5-10-11(8-9)20-7-6-19-10/h4-5,8H,2-3,6-7H2,1H3,(H,15,17,18)
InChIKeyZLPUPIDNKKKYES-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.25
Rot. Bonds4

About N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]butanamide

N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]butanamide (PubChem CID 5058055) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]butanamide
PubChem CID5058055
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC NameN-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(-c2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C14H15N3O4/c1-2-3-12(18)15-14-17-16-13(21-14)9-4-5-10-11(8-9)20-7-6-19-10/h4-5,8H,2-3,6-7H2,1H3,(H,15,17,18)
InChIKeyZLPUPIDNKKKYES-UHFFFAOYSA-N
XLogP2.25
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]butanamide?
The IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]butanamide (CID 5058055) is N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]butanamide.
What is the SMILES notation for N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]butanamide?
The canonical SMILES for N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]butanamide is CCCC(=O)Nc1nnc(-c2ccc3c(c2)OCCO3)o1.
What is the InChIKey of N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]butanamide?
The InChIKey is ZLPUPIDNKKKYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-2-3-12(18)15-14-17-16-13(21-14)9-4-5-10-11(8-9)20-7-6-19-10/h4-5,8H,2-3,6-7H2,1H3,(H,15,17,18).
What are the key properties of N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]butanamide?
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]butanamide has a molecular weight of 289.29 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]butanamide is sourced from PubChem (CID 5058055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).