5-[2-(5-carbamoyl-2-methylphenyl)ethynyl]-N,1-dimethylimidazole-2-carboxamide

C16H16N4O2 — CID 167120558

IUPAC5-[2-(5-carbamoyl-2-methylphenyl)ethynyl]-N,1-dimethylimidazole-2-carboxamide
SMILESCNC(=O)c1ncc(C#Cc2cc(C(N)=O)ccc2C)n1C
InChIInChI=1S/C16H16N4O2/c1-10-4-5-12(14(17)21)8-11(10)6-7-13-9-19-15(20(13)3)16(22)18-2/h4-5,8-9H,1-3H3,(H2,17,21)(H,18,22)
InChIKeyTYVBONGWJGVEPN-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.59
Rot. Bonds2

About 5-[2-(5-carbamoyl-2-methylphenyl)ethynyl]-N,1-dimethylimidazole-2-carboxamide

5-[2-(5-carbamoyl-2-methylphenyl)ethynyl]-N,1-dimethylimidazole-2-carboxamide (PubChem CID 167120558) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 5-[2-(5-carbamoyl-2-methylphenyl)ethynyl]-N,1-dimethylimidazole-2-carboxamide.

Molecular Properties

Compound Name5-[2-(5-carbamoyl-2-methylphenyl)ethynyl]-N,1-dimethylimidazole-2-carboxamide
PubChem CID167120558
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name5-[2-(5-carbamoyl-2-methylphenyl)ethynyl]-N,1-dimethylimidazole-2-carboxamide
SMILESCNC(=O)c1ncc(C#Cc2cc(C(N)=O)ccc2C)n1C
InChIInChI=1S/C16H16N4O2/c1-10-4-5-12(14(17)21)8-11(10)6-7-13-9-19-15(20(13)3)16(22)18-2/h4-5,8-9H,1-3H3,(H2,17,21)(H,18,22)
InChIKeyTYVBONGWJGVEPN-UHFFFAOYSA-N
XLogP0.59
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[5-[[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide
CID 71174511
3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide
CID 175779736
N-(2-hydroxyethyl)-1-methyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide
CID 54582383
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl chloride;hydrochloride
CID 139270206
3-[2-(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-(4-carbamoylphenyl)-4-methylbenzamide
CID 90306074
1-[4-methyl-3-[2-[2-(methylamino)quinazolin-7-yl]ethynyl]phenyl]ethanone
CID 144587163
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide
CID 11675382
3-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]-4-methylbenzamide
CID 143990882
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-pyridin-3-ylbenzamide
CID 175216460
4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoic acid
CID 175167659
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11545702
4-amino-3-cyano-N-methylbenzamide
CID 68880969

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-carbamoyl-2-methylphenyl)ethynyl]-N,1-dimethylimidazole-2-carboxamide?
The IUPAC name of 5-[2-(5-carbamoyl-2-methylphenyl)ethynyl]-N,1-dimethylimidazole-2-carboxamide (CID 167120558) is 5-[2-(5-carbamoyl-2-methylphenyl)ethynyl]-N,1-dimethylimidazole-2-carboxamide.
What is the SMILES notation for 5-[2-(5-carbamoyl-2-methylphenyl)ethynyl]-N,1-dimethylimidazole-2-carboxamide?
The canonical SMILES for 5-[2-(5-carbamoyl-2-methylphenyl)ethynyl]-N,1-dimethylimidazole-2-carboxamide is CNC(=O)c1ncc(C#Cc2cc(C(N)=O)ccc2C)n1C.
What is the InChIKey of 5-[2-(5-carbamoyl-2-methylphenyl)ethynyl]-N,1-dimethylimidazole-2-carboxamide?
The InChIKey is TYVBONGWJGVEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-10-4-5-12(14(17)21)8-11(10)6-7-13-9-19-15(20(13)3)16(22)18-2/h4-5,8-9H,1-3H3,(H2,17,21)(H,18,22).
What are the key properties of 5-[2-(5-carbamoyl-2-methylphenyl)ethynyl]-N,1-dimethylimidazole-2-carboxamide?
5-[2-(5-carbamoyl-2-methylphenyl)ethynyl]-N,1-dimethylimidazole-2-carboxamide has a molecular weight of 296.33 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-carbamoyl-2-methylphenyl)ethynyl]-N,1-dimethylimidazole-2-carboxamide is sourced from PubChem (CID 167120558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).