N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)ethynyl]benzamide

C19H19N3O5 — CID 159981981

IUPACN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)ethynyl]benzamide
SMILESCNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2cnoc2C)cc1
InChIInChI=1S/C19H19N3O5/c1-12-15(10-21-27-12)9-6-13-4-7-14(8-5-13)19(26)22(3)17(16(24)11-23)18(25)20-2/h4-5,7-8,10,17,23H,11H2,1-3H3,(H,20,25)
InChIKeyOFWQVFBBEWVPGS-UHFFFAOYSA-N
MW369.38 g/mol
LogP0.13
Rot. Bonds5

About N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)ethynyl]benzamide

N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)ethynyl]benzamide (PubChem CID 159981981) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)ethynyl]benzamide.

Molecular Properties

Compound NameN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)ethynyl]benzamide
PubChem CID159981981
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC NameN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)ethynyl]benzamide
SMILESCNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2cnoc2C)cc1
InChIInChI=1S/C19H19N3O5/c1-12-15(10-21-27-12)9-6-13-4-7-14(8-5-13)19(26)22(3)17(16(24)11-23)18(25)20-2/h4-5,7-8,10,17,23H,11H2,1-3H3,(H,20,25)
InChIKeyOFWQVFBBEWVPGS-UHFFFAOYSA-N
XLogP0.13
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
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N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-methoxyprop-1-ynyl)phenyl]-N-methylbenzamide
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N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(2-morpholin-4-ylethyl)phenyl]ethynyl]benzamide
CID 152843376
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)phenyl]ethynyl]benzamide
CID 147948086
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N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]phenyl]ethynyl]benzamide
CID 161089448
N-hydroxy-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]-methylamino]-N'-methylpropanediamide
CID 130207847
N-hydroxy-2-[[4-[4-(3-hydroxyprop-1-ynyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 89413245
N-hydroxy-2-[[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 148787720
4-[2-[4-[(3-ethoxyazetidin-1-yl)methyl]phenyl]ethynyl]-3-fluoro-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
CID 153098931
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-hydroxypropyl)phenyl]-N-methylbenzamide
CID 157373344

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)ethynyl]benzamide?
The IUPAC name of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)ethynyl]benzamide (CID 159981981) is N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)ethynyl]benzamide.
What is the SMILES notation for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)ethynyl]benzamide?
The canonical SMILES for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)ethynyl]benzamide is CNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2cnoc2C)cc1.
What is the InChIKey of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)ethynyl]benzamide?
The InChIKey is OFWQVFBBEWVPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-12-15(10-21-27-12)9-6-13-4-7-14(8-5-13)19(26)22(3)17(16(24)11-23)18(25)20-2/h4-5,7-8,10,17,23H,11H2,1-3H3,(H,20,25).
What are the key properties of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)ethynyl]benzamide?
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)ethynyl]benzamide has a molecular weight of 369.38 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)ethynyl]benzamide is sourced from PubChem (CID 159981981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).