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

C20H15N3O2 — CID 4710345

IUPAC2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)C(C#N)=Cc1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C20H15N3O2/c1-2-10-22-20(24)16(13-21)11-14-8-9-18-17(12-14)19(25-23-18)15-6-4-3-5-7-15/h2-9,11-12H,1,10H2,(H,22,24)
InChIKeyYSKZHVBRUWWRIO-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.70
Rot. Bonds5

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

2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-prop-2-enylprop-2-enamide (PubChem CID 4710345) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-prop-2-enylprop-2-enamide
PubChem CID4710345
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Name2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)C(C#N)=Cc1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C20H15N3O2/c1-2-10-22-20(24)16(13-21)11-14-8-9-18-17(12-14)19(25-23-18)15-6-4-3-5-7-15/h2-9,11-12H,1,10H2,(H,22,24)
InChIKeyYSKZHVBRUWWRIO-UHFFFAOYSA-N
XLogP3.70
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
(E)-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-(1-phenylethyl)prop-2-enamide
CID 6196888
(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
2-cyano-3-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]phenyl]-N-prop-2-enylprop-2-enamide
CID 5199561
(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 6197597
(E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 18863299
(E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide
CID 18863807
2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 4710349
2-cyano-3-[4-(N-phenylanilino)phenyl]-N-prop-2-enylprop-2-enamide
CID 3427777
(E)-2-cyano-3-(3,4-dimethylphenyl)-N-prop-2-enylprop-2-enamide
CID 47241354
2-cyano-3-(5-phenylfuran-2-yl)-N-prop-2-enylprop-2-enamide
CID 4710196

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-prop-2-enylprop-2-enamide?
The IUPAC name of 2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-prop-2-enylprop-2-enamide (CID 4710345) is 2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for 2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-prop-2-enylprop-2-enamide?
The canonical SMILES for 2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-prop-2-enylprop-2-enamide is C=CCNC(=O)C(C#N)=Cc1ccc2noc(-c3ccccc3)c2c1.
What is the InChIKey of 2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-prop-2-enylprop-2-enamide?
The InChIKey is YSKZHVBRUWWRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2/c1-2-10-22-20(24)16(13-21)11-14-8-9-18-17(12-14)19(25-23-18)15-6-4-3-5-7-15/h2-9,11-12H,1,10H2,(H,22,24).
What are the key properties of 2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-prop-2-enylprop-2-enamide?
2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-prop-2-enylprop-2-enamide has a molecular weight of 329.36 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 4710345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).