N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide

C23H16FN3O4 — CID 50828708

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cccc(-c2nc(-c3ccc(F)cc3)no2)c1
InChIInChI=1S/C23H16FN3O4/c24-18-7-5-15(6-8-18)21-26-23(31-27-21)17-3-1-2-16(11-17)22(28)25-12-14-4-9-19-20(10-14)30-13-29-19/h1-11H,12-13H2,(H,25,28)
InChIKeyDVYLTNCBYZSVDF-UHFFFAOYSA-N
MW417.40 g/mol
LogP4.20
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide (PubChem CID 50828708) has the molecular formula C23H16FN3O4 and a molecular weight of 417.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide
PubChem CID50828708
Molecular FormulaC23H16FN3O4
Molecular Weight417.40 g/mol
Exact Mass417.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cccc(-c2nc(-c3ccc(F)cc3)no2)c1
InChIInChI=1S/C23H16FN3O4/c24-18-7-5-15(6-8-18)21-26-23(31-27-21)17-3-1-2-16(11-17)22(28)25-12-14-4-9-19-20(10-14)30-13-29-19/h1-11H,12-13H2,(H,25,28)
InChIKeyDVYLTNCBYZSVDF-UHFFFAOYSA-N
XLogP4.20
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50764346
N-(1,3-benzodioxol-5-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50828830
N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 53126793
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,5-dimethylpyrrol-1-yl]acetamide
CID 53155597
N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 5303571
3-(1,3-benzodioxol-5-yl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 110632199
3-N-(1,3-benzodioxol-5-yl)-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide
CID 109054717
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 2231244
1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide
CID 109054904
N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 53126758
3-(1,3-benzodioxol-5-yl)-N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083342
5-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
CID 15993268

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide (CID 50828708) is N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide is O=C(NCc1ccc2c(c1)OCO2)c1cccc(-c2nc(-c3ccc(F)cc3)no2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide?
The InChIKey is DVYLTNCBYZSVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O4/c24-18-7-5-15(6-8-18)21-26-23(31-27-21)17-3-1-2-16(11-17)22(28)25-12-14-4-9-19-20(10-14)30-13-29-19/h1-11H,12-13H2,(H,25,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide has a molecular weight of 417.40 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide is sourced from PubChem (CID 50828708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).