N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide

C20H14N4O5 — CID 1271519

IUPACN-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide
SMILESCc1ccc(-c2nc(-c3ccc(NC(=O)c4ccco4)cc3)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H14N4O5/c1-12-4-5-14(11-16(12)24(26)27)20-22-18(23-29-20)13-6-8-15(9-7-13)21-19(25)17-3-2-10-28-17/h2-11H,1H3,(H,21,25)
InChIKeyYDYWMWDWGOYIFV-UHFFFAOYSA-N
MW390.36 g/mol
LogP4.47
Rot. Bonds5

About N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide

N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide (PubChem CID 1271519) has the molecular formula C20H14N4O5 and a molecular weight of 390.36 g/mol. Its IUPAC name is N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide
PubChem CID1271519
Molecular FormulaC20H14N4O5
Molecular Weight390.36 g/mol
Exact Mass390.10
IUPAC NameN-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide
SMILESCc1ccc(-c2nc(-c3ccc(NC(=O)c4ccco4)cc3)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H14N4O5/c1-12-4-5-14(11-16(12)24(26)27)20-22-18(23-29-20)13-6-8-15(9-7-13)21-19(25)17-3-2-10-28-17/h2-11H,1H3,(H,21,25)
InChIKeyYDYWMWDWGOYIFV-UHFFFAOYSA-N
XLogP4.47
TPSA124.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide (CID 1271519) is N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide is Cc1ccc(-c2nc(-c3ccc(NC(=O)c4ccco4)cc3)no2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide?
The InChIKey is YDYWMWDWGOYIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O5/c1-12-4-5-14(11-16(12)24(26)27)20-22-18(23-29-20)13-6-8-15(9-7-13)21-19(25)17-3-2-10-28-17/h2-11H,1H3,(H,21,25).
What are the key properties of N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide?
N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide has a molecular weight of 390.36 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 1271519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).