N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide

C19H15FN4O5 — CID 5303571

IUPACN-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCNC(=O)c1nc(-c2ccc(F)cc2)no1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H15FN4O5/c20-13-4-1-11(2-5-13)16-23-19(29-24-16)18(26)22-8-7-21-17(25)12-3-6-14-15(9-12)28-10-27-14/h1-6,9H,7-8,10H2,(H,21,25)(H,22,26)
InChIKeyGMNBCDUIGDWRLQ-UHFFFAOYSA-N
MW398.35 g/mol
LogP1.76
Rot. Bonds6

About N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide

N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5303571) has the molecular formula C19H15FN4O5 and a molecular weight of 398.35 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID5303571
Molecular FormulaC19H15FN4O5
Molecular Weight398.35 g/mol
Exact Mass398.10
IUPAC NameN-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCNC(=O)c1nc(-c2ccc(F)cc2)no1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H15FN4O5/c20-13-4-1-11(2-5-13)16-23-19(29-24-16)18(26)22-8-7-21-17(25)12-3-6-14-15(9-12)28-10-27-14/h1-6,9H,7-8,10H2,(H,21,25)(H,22,26)
InChIKeyGMNBCDUIGDWRLQ-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

3-(1,3-benzodioxol-5-yl)-N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083342
3-(4-fluorophenyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083881
N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083893
3-(1,3-benzodioxol-5-yl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083346
N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 52507006
3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083335
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 50828708
N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083888
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 2231244
3-(1,3-benzodioxol-5-yl)-N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083347
N-[4-(4-fluorophenyl)butyl]-1,3-benzodioxole-5-carboxamide
CID 110288748
N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 7216193

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide (CID 5303571) is N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide is O=C(NCCNC(=O)c1nc(-c2ccc(F)cc2)no1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is GMNBCDUIGDWRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O5/c20-13-4-1-11(2-5-13)16-23-19(29-24-16)18(26)22-8-7-21-17(25)12-3-6-14-15(9-12)28-10-27-14/h1-6,9H,7-8,10H2,(H,21,25)(H,22,26).
What are the key properties of N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide?
N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-(4-fluorophenyl)-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 N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5303571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).