3-(6-ethynyl-3-pyridinyl)-N-[4-(1-hydroxy-6-methylbenzimidazol-2-yl)phenyl]prop-2-enamide

C24H18N4O2 — CID 90890049

IUPAC3-(6-ethynyl-3-pyridinyl)-N-[4-(1-hydroxy-6-methylbenzimidazol-2-yl)phenyl]prop-2-enamide
SMILESC#Cc1ccc(C=CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3O)cc2)cn1
InChIInChI=1S/C24H18N4O2/c1-3-19-9-5-17(15-25-19)6-13-23(29)26-20-10-7-18(8-11-20)24-27-21-12-4-16(2)14-22(21)28(24)30/h1,4-15,30H,2H3,(H,26,29)
InChIKeyFPLVBYFYIBCUIL-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.28
Rot. Bonds4

About 3-(6-ethynyl-3-pyridinyl)-N-[4-(1-hydroxy-6-methylbenzimidazol-2-yl)phenyl]prop-2-enamide

3-(6-ethynyl-3-pyridinyl)-N-[4-(1-hydroxy-6-methylbenzimidazol-2-yl)phenyl]prop-2-enamide (PubChem CID 90890049) has the molecular formula C24H18N4O2 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-(6-ethynyl-3-pyridinyl)-N-[4-(1-hydroxy-6-methylbenzimidazol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(6-ethynyl-3-pyridinyl)-N-[4-(1-hydroxy-6-methylbenzimidazol-2-yl)phenyl]prop-2-enamide
PubChem CID90890049
Molecular FormulaC24H18N4O2
Molecular Weight394.43 g/mol
Exact Mass394.14
IUPAC Name3-(6-ethynyl-3-pyridinyl)-N-[4-(1-hydroxy-6-methylbenzimidazol-2-yl)phenyl]prop-2-enamide
SMILESC#Cc1ccc(C=CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3O)cc2)cn1
InChIInChI=1S/C24H18N4O2/c1-3-19-9-5-17(15-25-19)6-13-23(29)26-20-10-7-18(8-11-20)24-27-21-12-4-16(2)14-22(21)28(24)30/h1,4-15,30H,2H3,(H,26,29)
InChIKeyFPLVBYFYIBCUIL-UHFFFAOYSA-N
XLogP4.28
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(6-ethynyl-3-pyridinyl)-N-[4-(1-hydroxy-6-methylbenzimidazol-2-yl)phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[4-(6-amino-1-hydroxybenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 89209710
N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 73024051
2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]-3-hydroxybenzimidazole-5-carboxylic acid
CID 67068824
N-[4-(1-hydroxy-6-methylbenzimidazol-2-yl)phenyl]-4-methylbenzamide
CID 91378305
(E)-3-(4-cyanophenyl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide
CID 11711564
(E)-N-[3-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 89231001
3-hydroxy-2-(4-methylphenyl)-N-phosphanylbenzimidazol-5-amine
CID 143260939
3-(4-tert-butylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide
CID 4522105
(E)-3-(4-fluorophenyl)-N-[4-[1-hydroxy-5-[2-(4-methylpiperazin-1-yl)ethoxy]-6-nitrobenzimidazol-2-yl]phenyl]prop-2-enamide
CID 25060842
(E)-3-(4-methylphenyl)-N-quinolin-6-ylprop-2-enamide
CID 55731322
(E)-3-(2,4-dimethoxyphenyl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide
CID 25062136
(E)-3-(furan-2-yl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide
CID 11523955

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethynyl-3-pyridinyl)-N-[4-(1-hydroxy-6-methylbenzimidazol-2-yl)phenyl]prop-2-enamide?
The IUPAC name of 3-(6-ethynyl-3-pyridinyl)-N-[4-(1-hydroxy-6-methylbenzimidazol-2-yl)phenyl]prop-2-enamide (CID 90890049) is 3-(6-ethynyl-3-pyridinyl)-N-[4-(1-hydroxy-6-methylbenzimidazol-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(6-ethynyl-3-pyridinyl)-N-[4-(1-hydroxy-6-methylbenzimidazol-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(6-ethynyl-3-pyridinyl)-N-[4-(1-hydroxy-6-methylbenzimidazol-2-yl)phenyl]prop-2-enamide is C#Cc1ccc(C=CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3O)cc2)cn1.
What is the InChIKey of 3-(6-ethynyl-3-pyridinyl)-N-[4-(1-hydroxy-6-methylbenzimidazol-2-yl)phenyl]prop-2-enamide?
The InChIKey is FPLVBYFYIBCUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2/c1-3-19-9-5-17(15-25-19)6-13-23(29)26-20-10-7-18(8-11-20)24-27-21-12-4-16(2)14-22(21)28(24)30/h1,4-15,30H,2H3,(H,26,29).
What are the key properties of 3-(6-ethynyl-3-pyridinyl)-N-[4-(1-hydroxy-6-methylbenzimidazol-2-yl)phenyl]prop-2-enamide?
3-(6-ethynyl-3-pyridinyl)-N-[4-(1-hydroxy-6-methylbenzimidazol-2-yl)phenyl]prop-2-enamide has a molecular weight of 394.43 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethynyl-3-pyridinyl)-N-[4-(1-hydroxy-6-methylbenzimidazol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 90890049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).