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

C19H17N3O4 — CID 43976751

IUPACN-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cc(C)cc(-c2nnc(NC(=O)C3COc4ccccc4O3)o2)c1
InChIInChI=1S/C19H17N3O4/c1-11-7-12(2)9-13(8-11)18-21-22-19(26-18)20-17(23)16-10-24-14-5-3-4-6-15(14)25-16/h3-9,16H,10H2,1-2H3,(H,20,22,23)
InChIKeyGPYIRPILYPVBOM-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.13
Rot. Bonds3

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

N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 43976751) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID43976751
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC NameN-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cc(C)cc(-c2nnc(NC(=O)C3COc4ccccc4O3)o2)c1
InChIInChI=1S/C19H17N3O4/c1-11-7-12(2)9-13(8-11)18-21-22-19(26-18)20-17(23)16-10-24-14-5-3-4-6-15(14)25-16/h3-9,16H,10H2,1-2H3,(H,20,22,23)
InChIKeyGPYIRPILYPVBOM-UHFFFAOYSA-N
XLogP3.13
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 16821623
N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 16821917
N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44922070
(3S)-N-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2104594
N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3,3-diphenylpropanamide
CID 43976657
N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44921482
(3S)-N-(2-chloro-4,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 731678
2,3-dihydro-1,4-benzodioxin-3-yl-(3,5-dimethylphenyl)methanone
CID 65350957
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
(3R)-N-(6-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 886351
N-(2-amino-5-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 115912259
N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 47037614

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 43976751) is N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1cc(C)cc(-c2nnc(NC(=O)C3COc4ccccc4O3)o2)c1.
What is the InChIKey of N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is GPYIRPILYPVBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-11-7-12(2)9-13(8-11)18-21-22-19(26-18)20-17(23)16-10-24-14-5-3-4-6-15(14)25-16/h3-9,16H,10H2,1-2H3,(H,20,22,23).
What are the key properties of N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 351.36 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 43976751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).