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

C18H15N3O4 — CID 16854742

IUPACN-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cccc(-c2nnc(NC(=O)c3ccc4c(c3)OCCO4)o2)c1
InChIInChI=1S/C18H15N3O4/c1-11-3-2-4-13(9-11)17-20-21-18(25-17)19-16(22)12-5-6-14-15(10-12)24-8-7-23-14/h2-6,9-10H,7-8H2,1H3,(H,19,21,22)
InChIKeyCCFZLXXTGZDZAL-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.07
Rot. Bonds3

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

N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 16854742) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID16854742
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC NameN-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cccc(-c2nnc(NC(=O)c3ccc4c(c3)OCCO4)o2)c1
InChIInChI=1S/C18H15N3O4/c1-11-3-2-4-13(9-11)17-20-21-18(25-17)19-16(22)12-5-6-14-15(10-12)24-8-7-23-14/h2-6,9-10H,7-8H2,1H3,(H,19,21,22)
InChIKeyCCFZLXXTGZDZAL-UHFFFAOYSA-N
XLogP3.07
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5240164
N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40959640
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-methylsulfonylbenzamide
CID 7267152
N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 16854778
N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylbenzamide
CID 16854802
4-bromo-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4591135
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide
CID 4319364
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-ethylsulfonylbenzamide
CID 7295245
4-(dimethylsulfamoyl)-N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 16854704
N-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbenzamide
CID 43971804
N-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbenzamide
CID 43976122

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 16854742) is N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1cccc(-c2nnc(NC(=O)c3ccc4c(c3)OCCO4)o2)c1.
What is the InChIKey of N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is CCFZLXXTGZDZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-11-3-2-4-13(9-11)17-20-21-18(25-17)19-16(22)12-5-6-14-15(10-12)24-8-7-23-14/h2-6,9-10H,7-8H2,1H3,(H,19,21,22).
What are the key properties of N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 337.34 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 16854742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).