N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide

C15H13N3O6 — CID 41179182

IUPACN-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1nnc(Cc2ccc3c(c2)OCO3)o1)C1=COCCO1
InChIInChI=1S/C15H13N3O6/c19-14(12-7-20-3-4-21-12)16-15-18-17-13(24-15)6-9-1-2-10-11(5-9)23-8-22-10/h1-2,5,7H,3-4,6,8H2,(H,16,18,19)
InChIKeyKJXKNLPXSHZLAT-UHFFFAOYSA-N
MW331.28 g/mol
LogP1.22
Rot. Bonds4

About N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide

N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 41179182) has the molecular formula C15H13N3O6 and a molecular weight of 331.28 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID41179182
Molecular FormulaC15H13N3O6
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC NameN-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1nnc(Cc2ccc3c(c2)OCO3)o1)C1=COCCO1
InChIInChI=1S/C15H13N3O6/c19-14(12-7-20-3-4-21-12)16-15-18-17-13(24-15)6-9-1-2-10-11(5-9)23-8-22-10/h1-2,5,7H,3-4,6,8H2,(H,16,18,19)
InChIKeyKJXKNLPXSHZLAT-UHFFFAOYSA-N
XLogP1.22
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 43973804
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-benzoylbenzamide
CID 41179053
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-nitrobenzamide
CID 41179036
4-chloro-N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41179333
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethylbenzamide
CID 41179193
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 16820716
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 41179166
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 41179087
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 41179060
N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-ethoxybenzamide
CID 41226142
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-(diethylsulfamoyl)benzamide
CID 41179038
N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 43973761

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 41179182) is N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide is O=C(Nc1nnc(Cc2ccc3c(c2)OCO3)o1)C1=COCCO1.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is KJXKNLPXSHZLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6/c19-14(12-7-20-3-4-21-12)16-15-18-17-13(24-15)6-9-1-2-10-11(5-9)23-8-22-10/h1-2,5,7H,3-4,6,8H2,(H,16,18,19).
What are the key properties of N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 331.28 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 41179182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).