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

C28H22N4O2 — CID 118707838

IUPAC(E)-N-(2-aminophenyl)-3-[4-[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(-c2nnc(Cc3cccc4ccccc34)o2)cc1
InChIInChI=1S/C28H22N4O2/c29-24-10-3-4-11-25(24)30-26(33)17-14-19-12-15-21(16-13-19)28-32-31-27(34-28)18-22-8-5-7-20-6-1-2-9-23(20)22/h1-17H,18,29H2,(H,30,33)/b17-14+
InChIKeyHFZJPVYVYYPCDO-SAPNQHFASA-N
MW446.51 g/mol
LogP5.71
Rot. Bonds6

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

(E)-N-(2-aminophenyl)-3-[4-[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide (PubChem CID 118707838) 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-1-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-3-[4-[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide
PubChem CID118707838
Molecular FormulaC28H22N4O2
Molecular Weight446.51 g/mol
Exact Mass446.17
IUPAC Name(E)-N-(2-aminophenyl)-3-[4-[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(-c2nnc(Cc3cccc4ccccc34)o2)cc1
InChIInChI=1S/C28H22N4O2/c29-24-10-3-4-11-25(24)30-26(33)17-14-19-12-15-21(16-13-19)28-32-31-27(34-28)18-22-8-5-7-20-6-1-2-9-23(20)22/h1-17H,18,29H2,(H,30,33)/b17-14+
InChIKeyHFZJPVYVYYPCDO-SAPNQHFASA-N
XLogP5.71
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.71
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]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide (CID 118707838) is (E)-N-(2-aminophenyl)-3-[4-[5-(naphthalen-1-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-1-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-3-[4-[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide is Nc1ccccc1NC(=O)/C=C/c1ccc(-c2nnc(Cc3cccc4ccccc34)o2)cc1.
What is the InChIKey of (E)-N-(2-aminophenyl)-3-[4-[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide?
The InChIKey is HFZJPVYVYYPCDO-SAPNQHFASA-N. The full InChI is InChI=1S/C28H22N4O2/c29-24-10-3-4-11-25(24)30-26(33)17-14-19-12-15-21(16-13-19)28-32-31-27(34-28)18-22-8-5-7-20-6-1-2-9-23(20)22/h1-17H,18,29H2,(H,30,33)/b17-14+.
What are the key properties of (E)-N-(2-aminophenyl)-3-[4-[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide?
(E)-N-(2-aminophenyl)-3-[4-[5-(naphthalen-1-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-1-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118707838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).