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

C15H15N3O4 — CID 7244076

IUPACN-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCc1ccc(-c2nnc(NC(=O)C3=COCCO3)o2)c(C)c1
InChIInChI=1S/C15H15N3O4/c1-9-3-4-11(10(2)7-9)14-17-18-15(22-14)16-13(19)12-8-20-5-6-21-12/h3-4,7-8H,5-6H2,1-2H3,(H,16,18,19)
InChIKeyKKFMIZGLUNCXRW-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.18
Rot. Bonds3

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

N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 7244076) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID7244076
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC NameN-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCc1ccc(-c2nnc(NC(=O)C3=COCCO3)o2)c(C)c1
InChIInChI=1S/C15H15N3O4/c1-9-3-4-11(10(2)7-9)14-17-18-15(22-14)16-13(19)12-8-20-5-6-21-12/h3-4,7-8H,5-6H2,1-2H3,(H,16,18,19)
InChIKeyKKFMIZGLUNCXRW-UHFFFAOYSA-N
XLogP2.18
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 7244076) is N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide is Cc1ccc(-c2nnc(NC(=O)C3=COCCO3)o2)c(C)c1.
What is the InChIKey of N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is KKFMIZGLUNCXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-9-3-4-11(10(2)7-9)14-17-18-15(22-14)16-13(19)12-8-20-5-6-21-12/h3-4,7-8H,5-6H2,1-2H3,(H,16,18,19).
What are the key properties of N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 301.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 7244076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).