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

C19H17N3O4 — CID 19244778

IUPACN-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(C)c(-c2nonc2NC(=O)C2COc3ccccc3O2)c1
InChIInChI=1S/C19H17N3O4/c1-11-7-8-12(2)13(9-11)17-18(22-26-21-17)20-19(23)16-10-24-14-5-3-4-6-15(14)25-16/h3-9,16H,10H2,1-2H3,(H,20,22,23)
InChIKeyAEQAFUYDMPDZOI-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.13
Rot. Bonds3

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

N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 19244778) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID19244778
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC NameN-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(C)c(-c2nonc2NC(=O)C2COc3ccccc3O2)c1
InChIInChI=1S/C19H17N3O4/c1-11-7-8-12(2)13(9-11)17-18(22-26-21-17)20-19(23)16-10-24-14-5-3-4-6-15(14)25-16/h3-9,16H,10H2,1-2H3,(H,20,22,23)
InChIKeyAEQAFUYDMPDZOI-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-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

(3S)-N-[4-(4-fluorophenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7711337
(3R)-N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7647757
(3R)-N-[4-(4-methoxyphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7679425
(3R)-N-[4-(4-propan-2-ylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42582340
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
N-(2-amino-5-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 115912259
(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 731658
(3S)-N-(2-chloro-4,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 731678
(3R)-N-(6-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 886351
(3S)-N-(4-iodo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7463996
N-(8-methylquinolin-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51065829
(3S)-N-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135688081

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 19244778) is N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1ccc(C)c(-c2nonc2NC(=O)C2COc3ccccc3O2)c1.
What is the InChIKey of N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is AEQAFUYDMPDZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-11-7-8-12(2)13(9-11)17-18(22-26-21-17)20-19(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-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-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-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 19244778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).