(E)-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-(1-phenylethyl)prop-2-enamide

C25H19N3O2 — CID 6196888

IUPAC(E)-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C/c1ccc2noc(-c3ccccc3)c2c1)c1ccccc1
InChIInChI=1S/C25H19N3O2/c1-17(19-8-4-2-5-9-19)27-25(29)21(16-26)14-18-12-13-23-22(15-18)24(30-28-23)20-10-6-3-7-11-20/h2-15,17H,1H3,(H,27,29)/b21-14+
InChIKeyMRECVQXOIVKBMB-KGENOOAVSA-N
MW393.45 g/mol
LogP5.28
Rot. Bonds5

About (E)-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-(1-phenylethyl)prop-2-enamide

(E)-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-(1-phenylethyl)prop-2-enamide (PubChem CID 6196888) has the molecular formula C25H19N3O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is (E)-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-(1-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-(1-phenylethyl)prop-2-enamide
PubChem CID6196888
Molecular FormulaC25H19N3O2
Molecular Weight393.45 g/mol
Exact Mass393.15
IUPAC Name(E)-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C/c1ccc2noc(-c3ccccc3)c2c1)c1ccccc1
InChIInChI=1S/C25H19N3O2/c1-17(19-8-4-2-5-9-19)27-25(29)21(16-26)14-18-12-13-23-22(15-18)24(30-28-23)20-10-6-3-7-11-20/h2-15,17H,1H3,(H,27,29)/b21-14+
InChIKeyMRECVQXOIVKBMB-KGENOOAVSA-N
XLogP5.28
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-phenyl-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 4709558
2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-prop-2-enylprop-2-enamide
CID 4710345
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-(4-phenylphenyl)prop-2-enamide
CID 2095128
(E)-2-cyano-N-(3-methoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 18863326
2-cyano-N-(3-nitrophenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 4709563
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
2-cyano-3-(3,4-dihydroxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 6710706
(E)-2-cyano-3-(9-methylcarbazol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 27520772
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 2378066
(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 6197597
(E)-2-cyano-3-(4-cyanophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 18775922
(Z)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7275658

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-(1-phenylethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-(1-phenylethyl)prop-2-enamide (CID 6196888) is (E)-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-(1-phenylethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-(1-phenylethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-(1-phenylethyl)prop-2-enamide is CC(NC(=O)/C(C#N)=C/c1ccc2noc(-c3ccccc3)c2c1)c1ccccc1.
What is the InChIKey of (E)-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-(1-phenylethyl)prop-2-enamide?
The InChIKey is MRECVQXOIVKBMB-KGENOOAVSA-N. The full InChI is InChI=1S/C25H19N3O2/c1-17(19-8-4-2-5-9-19)27-25(29)21(16-26)14-18-12-13-23-22(15-18)24(30-28-23)20-10-6-3-7-11-20/h2-15,17H,1H3,(H,27,29)/b21-14+.
What are the key properties of (E)-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-(1-phenylethyl)prop-2-enamide?
(E)-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-(1-phenylethyl)prop-2-enamide has a molecular weight of 393.45 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-(1-phenylethyl)prop-2-enamide is sourced from PubChem (CID 6196888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).