(E)-N-(2-aminophenyl)-3-[4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]methyl]phenyl]prop-2-enamide

C29H24N4O2 — CID 118707841

IUPAC(E)-N-(2-aminophenyl)-3-[4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]methyl]phenyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(Cc2nnc(Cc3cccc4ccccc34)o2)cc1
InChIInChI=1S/C29H24N4O2/c30-25-10-3-4-11-26(25)31-27(34)17-16-20-12-14-21(15-13-20)18-28-32-33-29(35-28)19-23-8-5-7-22-6-1-2-9-24(22)23/h1-17H,18-19,30H2,(H,31,34)/b17-16+
InChIKeyLZCZMMICURVBRI-WUKNDPDISA-N
MW460.54 g/mol
LogP5.64
Rot. Bonds7

About (E)-N-(2-aminophenyl)-3-[4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]methyl]phenyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]methyl]phenyl]prop-2-enamide (PubChem CID 118707841) has the molecular formula C29H24N4O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-3-[4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]methyl]phenyl]prop-2-enamide
PubChem CID118707841
Molecular FormulaC29H24N4O2
Molecular Weight460.54 g/mol
Exact Mass460.19
IUPAC Name(E)-N-(2-aminophenyl)-3-[4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]methyl]phenyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(Cc2nnc(Cc3cccc4ccccc34)o2)cc1
InChIInChI=1S/C29H24N4O2/c30-25-10-3-4-11-26(25)31-27(34)17-16-20-12-14-21(15-13-20)18-28-32-33-29(35-28)19-23-8-5-7-22-6-1-2-9-24(22)23/h1-17H,18-19,30H2,(H,31,34)/b17-16+
InChIKeyLZCZMMICURVBRI-WUKNDPDISA-N
XLogP5.64
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]methyl]phenyl]prop-2-enamide (CID 118707841) is (E)-N-(2-aminophenyl)-3-[4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-3-[4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]methyl]phenyl]prop-2-enamide is Nc1ccccc1NC(=O)/C=C/c1ccc(Cc2nnc(Cc3cccc4ccccc34)o2)cc1.
What is the InChIKey of (E)-N-(2-aminophenyl)-3-[4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is LZCZMMICURVBRI-WUKNDPDISA-N. The full InChI is InChI=1S/C29H24N4O2/c30-25-10-3-4-11-26(25)31-27(34)17-16-20-12-14-21(15-13-20)18-28-32-33-29(35-28)19-23-8-5-7-22-6-1-2-9-24(22)23/h1-17H,18-19,30H2,(H,31,34)/b17-16+.
What are the key properties of (E)-N-(2-aminophenyl)-3-[4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]methyl]phenyl]prop-2-enamide?
(E)-N-(2-aminophenyl)-3-[4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 460.54 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-aminophenyl)-3-[4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118707841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).