N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide

C19H16F2N4O4 — CID 17084206

IUPACN-[2-[(2,6-difluorobenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(-c2noc(C(=O)NCCNC(=O)c3c(F)cccc3F)n2)cc1
InChIInChI=1S/C19H16F2N4O4/c1-28-12-7-5-11(6-8-12)16-24-19(29-25-16)18(27)23-10-9-22-17(26)15-13(20)3-2-4-14(15)21/h2-8H,9-10H2,1H3,(H,22,26)(H,23,27)
InChIKeyIRDDJMMAAKQLHY-UHFFFAOYSA-N
MW402.36 g/mol
LogP2.18
Rot. Bonds7

About N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide

N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084206) has the molecular formula C19H16F2N4O4 and a molecular weight of 402.36 g/mol. Its IUPAC name is N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(2,6-difluorobenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID17084206
Molecular FormulaC19H16F2N4O4
Molecular Weight402.36 g/mol
Exact Mass402.11
IUPAC NameN-[2-[(2,6-difluorobenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(-c2noc(C(=O)NCCNC(=O)c3c(F)cccc3F)n2)cc1
InChIInChI=1S/C19H16F2N4O4/c1-28-12-7-5-11(6-8-12)16-24-19(29-25-16)18(27)23-10-9-22-17(26)15-13(20)3-2-4-14(15)21/h2-8H,9-10H2,1H3,(H,22,26)(H,23,27)
InChIKeyIRDDJMMAAKQLHY-UHFFFAOYSA-N
XLogP2.18
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(furan-2-carbonylamino)ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17084222
3-(4-fluorophenyl)-N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16765201
N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 16765831
3-(4-chlorophenyl)-N-[2-[3-(4-methoxyphenyl)propanoylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083235
2,6-dimethoxy-N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 110324222
N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083486
3-(4-fluorophenyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083881
N-[2-(2-fluorophenyl)ethyl]-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetamide
CID 110411078
N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083893
N-(2-aminoethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 19576133
N-[2-[(3-chlorobenzoyl)amino]ethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083223
N-[2-[(2,2-diphenylacetyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083936

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide (CID 17084206) is N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide is COc1ccc(-c2noc(C(=O)NCCNC(=O)c3c(F)cccc3F)n2)cc1.
What is the InChIKey of N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is IRDDJMMAAKQLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O4/c1-28-12-7-5-11(6-8-12)16-24-19(29-25-16)18(27)23-10-9-22-17(26)15-13(20)3-2-4-14(15)21/h2-8H,9-10H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide?
N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 402.36 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).