N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C20H19N3O4 — CID 43973761

IUPACN-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCc1ccc(Cc2nnc(NC(=O)c3ccc4c(c3)OCCO4)o2)cc1
InChIInChI=1S/C20H19N3O4/c1-2-13-3-5-14(6-4-13)11-18-22-23-20(27-18)21-19(24)15-7-8-16-17(12-15)26-10-9-25-16/h3-8,12H,2,9-11H2,1H3,(H,21,23,24)
InChIKeyVSNPSZJXKSNAKW-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.25
Rot. Bonds5

About N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 43973761) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID43973761
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC NameN-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCc1ccc(Cc2nnc(NC(=O)c3ccc4c(c3)OCCO4)o2)cc1
InChIInChI=1S/C20H19N3O4/c1-2-13-3-5-14(6-4-13)11-18-22-23-20(27-18)21-19(24)15-7-8-16-17(12-15)26-10-9-25-16/h3-8,12H,2,9-11H2,1H3,(H,21,23,24)
InChIKeyVSNPSZJXKSNAKW-UHFFFAOYSA-N
XLogP3.25
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide with MolForge

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Related Compounds

N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16917888
4-chloro-N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41179333
N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-ethoxybenzamide
CID 41226142
4-acetyl-N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43973731
4-chloro-N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43973708
methyl 4-[[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 43973752
3-chloro-N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43973710
N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 43973690
N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 43973804
N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-6-carboxamide
CID 43973672
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-benzoylbenzamide
CID 41179053
N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,4-difluorobenzamide
CID 43973703

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 43973761) is N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCc1ccc(Cc2nnc(NC(=O)c3ccc4c(c3)OCCO4)o2)cc1.
What is the InChIKey of N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is VSNPSZJXKSNAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-2-13-3-5-14(6-4-13)11-18-22-23-20(27-18)21-19(24)15-7-8-16-17(12-15)26-10-9-25-16/h3-8,12H,2,9-11H2,1H3,(H,21,23,24).
What are the key properties of N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 365.39 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 43973761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).