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

C18H15N3O5 — CID 5240164

IUPACN-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1ccc(-c2nnc(NC(=O)c3ccc4c(c3)OCCO4)o2)cc1
InChIInChI=1S/C18H15N3O5/c1-23-13-5-2-11(3-6-13)17-20-21-18(26-17)19-16(22)12-4-7-14-15(10-12)25-9-8-24-14/h2-7,10H,8-9H2,1H3,(H,19,21,22)
InChIKeyAPOUQTLBSLOSQJ-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.77
Rot. Bonds4

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

N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 5240164) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID5240164
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC NameN-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1ccc(-c2nnc(NC(=O)c3ccc4c(c3)OCCO4)o2)cc1
InChIInChI=1S/C18H15N3O5/c1-23-13-5-2-11(3-6-13)17-20-21-18(26-17)19-16(22)12-4-7-14-15(10-12)25-9-8-24-14/h2-7,10H,8-9H2,1H3,(H,19,21,22)
InChIKeyAPOUQTLBSLOSQJ-UHFFFAOYSA-N
XLogP2.77
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide
CID 4319364
N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40959645
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40959775
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16917888
N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40959640
N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16854742
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40959643
4-bromo-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4591135
N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 43977817
N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide
CID 43975608
N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenoxy)benzamide
CID 155302345
N-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide
CID 43976406

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 5240164) is N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1ccc(-c2nnc(NC(=O)c3ccc4c(c3)OCCO4)o2)cc1.
What is the InChIKey of N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is APOUQTLBSLOSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-23-13-5-2-11(3-6-13)17-20-21-18(26-17)19-16(22)12-4-7-14-15(10-12)25-9-8-24-14/h2-7,10H,8-9H2,1H3,(H,19,21,22).
What are the key properties of N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 353.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 5240164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).