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

C19H23N3O7 — CID 7244013

IUPACN-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCCOc1cc(-c2nnc(NC(=O)C3=COCCO3)o2)cc(OCC)c1OCC
InChIInChI=1S/C19H23N3O7/c1-4-25-13-9-12(10-14(26-5-2)16(13)27-6-3)18-21-22-19(29-18)20-17(23)15-11-24-7-8-28-15/h9-11H,4-8H2,1-3H3,(H,20,22,23)
InChIKeyNZDXBBICZQZZBE-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.76
Rot. Bonds9

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

N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 7244013) has the molecular formula C19H23N3O7 and a molecular weight of 405.41 g/mol. Its IUPAC name is N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID7244013
Molecular FormulaC19H23N3O7
Molecular Weight405.41 g/mol
Exact Mass405.15
IUPAC NameN-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCCOc1cc(-c2nnc(NC(=O)C3=COCCO3)o2)cc(OCC)c1OCC
InChIInChI=1S/C19H23N3O7/c1-4-25-13-9-12(10-14(26-5-2)16(13)27-6-3)18-21-22-19(29-18)20-17(23)15-11-24-7-8-28-15/h9-11H,4-8H2,1-3H3,(H,20,22,23)
InChIKeyNZDXBBICZQZZBE-UHFFFAOYSA-N
XLogP2.76
TPSA114.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 7244013) is N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide is CCOc1cc(-c2nnc(NC(=O)C3=COCCO3)o2)cc(OCC)c1OCC.
What is the InChIKey of N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is NZDXBBICZQZZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O7/c1-4-25-13-9-12(10-14(26-5-2)16(13)27-6-3)18-21-22-19(29-18)20-17(23)15-11-24-7-8-28-15/h9-11H,4-8H2,1-3H3,(H,20,22,23).
What are the key properties of N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 405.41 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 7244013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).