(E)-3-(1,3-benzoxazol-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide

C17H12N4O3 — CID 26702947

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2o1)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C17H12N4O3/c22-15(7-8-16-19-12-3-1-2-4-14(12)24-16)18-10-5-6-11-13(9-10)21-17(23)20-11/h1-9H,(H,18,22)(H2,20,21,23)/b8-7+
InChIKeyAJWFWRMPXBYEIV-BQYQJAHWSA-N
MW320.31 g/mol
LogP2.65
Rot. Bonds3

About (E)-3-(1,3-benzoxazol-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide

(E)-3-(1,3-benzoxazol-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide (PubChem CID 26702947) has the molecular formula C17H12N4O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
PubChem CID26702947
Molecular FormulaC17H12N4O3
Molecular Weight320.31 g/mol
Exact Mass320.09
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2o1)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C17H12N4O3/c22-15(7-8-16-19-12-3-1-2-4-14(12)24-16)18-10-5-6-11-13(9-10)21-17(23)20-11/h1-9H,(H,18,22)(H2,20,21,23)/b8-7+
InChIKeyAJWFWRMPXBYEIV-BQYQJAHWSA-N
XLogP2.65
TPSA103.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzoxazol-2-yl)-N-pyridin-4-ylprop-2-enamide
CID 39471728
3-(1,3-benzoxazol-2-yl)-N-[4-(2-hydroxyethyl)phenyl]prop-2-enamide
CID 110902173
(E)-3-(1,3-benzoxazol-2-yl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]prop-2-enamide
CID 36544732
(E)-3-(1,3-benzoxazol-2-yl)-N-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enamide
CID 110899671
(E)-3-(1,3-benzoxazol-2-yl)-N-(2-phenylphenyl)prop-2-enamide
CID 78801989
(E)-3-(1,3-benzoxazol-2-yl)-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide
CID 75362302
N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide
CID 76873687
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
CID 26645031
3-(1H-benzimidazol-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 25325404
(E)-3-(1,3-benzoxazol-2-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 17417153
(E)-3-(1,3-benzoxazol-2-yl)-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 17413045
1-naphthalen-2-yl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea
CID 48746862

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide (CID 26702947) is (E)-3-(1,3-benzoxazol-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide is O=C(/C=C/c1nc2ccccc2o1)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide?
The InChIKey is AJWFWRMPXBYEIV-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H12N4O3/c22-15(7-8-16-19-12-3-1-2-4-14(12)24-16)18-10-5-6-11-13(9-10)21-17(23)20-11/h1-9H,(H,18,22)(H2,20,21,23)/b8-7+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide?
(E)-3-(1,3-benzoxazol-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide has a molecular weight of 320.31 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide is sourced from PubChem (CID 26702947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).