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

C28H22N4O2 — CID 118707839

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

(E)-N-(2-aminophenyl)-3-[4-[5-(naphthalen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide (PubChem CID 118707839) has the molecular formula C28H22N4O2 and a molecular weight of 446.51 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[4-[5-(naphthalen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2-aminophenyl)-3-[4-[5-(naphthalen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide
• PubChem CID: 118707839
• Molecular Formula: C28H22N4O2
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.17
• IUPAC Name: (E)-N-(2-aminophenyl)-3-[4-[5-(naphthalen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide
• SMILES: Nc1ccccc1NC(=O)/C=C/c1ccc(-c2nnc(Cc3ccc4ccccc4c3)o2)cc1
• InChI: InChI=1S/C28H22N4O2/c29-24-7-3-4-8-25(24)30-26(33)16-12-19-9-14-22(15-10-19)28-32-31-27(34-28)18-20-11-13-21-5-1-2-6-23(21)17-20/h1-17H,18,29H2,(H,30,33)/b16-12+
• InChIKey: MBVDRTDKRGVQLM-FOWTUZBSSA-N
• XLogP: 5.71
• TPSA: 94.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[5-(naphthalen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[5-(naphthalen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide (CID 118707839) is (E)-N-(2-aminophenyl)-3-[4-[5-(naphthalen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[4-[5-(naphthalen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(2-aminophenyl)-3-[4-[5-(naphthalen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide is Nc1ccccc1NC(=O)/C=C/c1ccc(-c2nnc(Cc3ccc4ccccc4c3)o2)cc1.

What is the InChIKey of (E)-N-(2-aminophenyl)-3-[4-[5-(naphthalen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide?

The InChIKey is MBVDRTDKRGVQLM-FOWTUZBSSA-N. The full InChI is InChI=1S/C28H22N4O2/c29-24-7-3-4-8-25(24)30-26(33)16-12-19-9-14-22(15-10-19)28-32-31-27(34-28)18-20-11-13-21-5-1-2-6-23(21)17-20/h1-17H,18,29H2,(H,30,33)/b16-12+.

What are the key properties of (E)-N-(2-aminophenyl)-3-[4-[5-(naphthalen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide?

(E)-N-(2-aminophenyl)-3-[4-[5-(naphthalen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide has a molecular weight of 446.51 g/mol, XLogP of 5.71, 6 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-2-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118707839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).