4-bromo-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]benzamide

C17H12BrN3O4 — CID 4591135

IUPAC4-bromo-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrN3O4/c18-12-4-1-10(2-5-12)15(22)19-17-21-20-16(25-17)11-3-6-13-14(9-11)24-8-7-23-13/h1-6,9H,7-8H2,(H,19,21,22)
InChIKeyZXDCZNWXQFSKGR-UHFFFAOYSA-N
MW402.20 g/mol
LogP3.52
Rot. Bonds3

About 4-bromo-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]benzamide

4-bromo-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 4591135) has the molecular formula C17H12BrN3O4 and a molecular weight of 402.20 g/mol. Its IUPAC name is 4-bromo-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID4591135
Molecular FormulaC17H12BrN3O4
Molecular Weight402.20 g/mol
Exact Mass401.00
IUPAC Name4-bromo-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrN3O4/c18-12-4-1-10(2-5-12)15(22)19-17-21-20-16(25-17)11-3-6-13-14(9-11)24-8-7-23-13/h1-6,9H,7-8H2,(H,19,21,22)
InChIKeyZXDCZNWXQFSKGR-UHFFFAOYSA-N
XLogP3.52
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.20
LogP ≤ 53.52
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide
CID 4319364
4-bromo-N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 16821866
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5240164
N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16854742
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-1,2-oxazole-5-carboxamide
CID 16823859
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-methylsulfonylbenzamide
CID 7267152
N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]naphthalene-2-carboxamide
CID 16821911
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-ethylsulfonylbenzamide
CID 7295245
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide
CID 8718301
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 16952232
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-2-phenylacetamide
CID 5044057

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]benzamide (CID 4591135) is 4-bromo-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]benzamide is O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is ZXDCZNWXQFSKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O4/c18-12-4-1-10(2-5-12)15(22)19-17-21-20-16(25-17)11-3-6-13-14(9-11)24-8-7-23-13/h1-6,9H,7-8H2,(H,19,21,22).
What are the key properties of 4-bromo-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]benzamide?
4-bromo-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 402.20 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 4591135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).