3-(1,3-benzodioxol-5-yl)-N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C19H15FN4O5 — CID 17083342

IUPAC3-(1,3-benzodioxol-5-yl)-N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCNC(=O)c1nc(-c2ccc3c(c2)OCO3)no1)c1cccc(F)c1
InChIInChI=1S/C19H15FN4O5/c20-13-3-1-2-12(8-13)17(25)21-6-7-22-18(26)19-23-16(24-29-19)11-4-5-14-15(9-11)28-10-27-14/h1-5,8-9H,6-7,10H2,(H,21,25)(H,22,26)
InChIKeyBOWWVPSQIMPSQW-UHFFFAOYSA-N
MW398.35 g/mol
LogP1.76
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083342) has the molecular formula C19H15FN4O5 and a molecular weight of 398.35 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17083342
Molecular FormulaC19H15FN4O5
Molecular Weight398.35 g/mol
Exact Mass398.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCNC(=O)c1nc(-c2ccc3c(c2)OCO3)no1)c1cccc(F)c1
InChIInChI=1S/C19H15FN4O5/c20-13-3-1-2-12(8-13)17(25)21-6-7-22-18(26)19-23-16(24-29-19)11-4-5-14-15(9-11)28-10-27-14/h1-5,8-9H,6-7,10H2,(H,21,25)(H,22,26)
InChIKeyBOWWVPSQIMPSQW-UHFFFAOYSA-N
XLogP1.76
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-[2-[(2-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083335
3-(1,3-benzodioxol-5-yl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083346
3-(1,3-benzodioxol-5-yl)-N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083347
3-(1,3-benzodioxol-5-yl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 91917216
N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 83290008
3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 28806099
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 50828708
N-[2-[(3-chlorobenzoyl)amino]ethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083223
N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083893
N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 83290011
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-fluorophenyl)methanone
CID 50925897

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17083342) is 3-(1,3-benzodioxol-5-yl)-N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is O=C(NCCNC(=O)c1nc(-c2ccc3c(c2)OCO3)no1)c1cccc(F)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is BOWWVPSQIMPSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O5/c20-13-3-1-2-12(8-13)17(25)21-6-7-22-18(26)19-23-16(24-29-19)11-4-5-14-15(9-11)28-10-27-14/h1-5,8-9H,6-7,10H2,(H,21,25)(H,22,26).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 398.35 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).