3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]-N-methylbenzamide

C21H22N6O4 — CID 57422430

IUPAC3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CN2CC(=O)N(c3cnn(Cc4c(C)noc4C)c3)C2=O)c1
InChIInChI=1S/C21H22N6O4/c1-13-18(14(2)31-24-13)11-26-10-17(8-23-26)27-19(28)12-25(21(27)30)9-15-5-4-6-16(7-15)20(29)22-3/h4-8,10H,9,11-12H2,1-3H3,(H,22,29)
InChIKeyYOFYVHSFKVXOGD-UHFFFAOYSA-N
MW422.45 g/mol
LogP1.86
Rot. Bonds6

About 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]-N-methylbenzamide

3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]-N-methylbenzamide (PubChem CID 57422430) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]-N-methylbenzamide
PubChem CID57422430
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CN2CC(=O)N(c3cnn(Cc4c(C)noc4C)c3)C2=O)c1
InChIInChI=1S/C21H22N6O4/c1-13-18(14(2)31-24-13)11-26-10-17(8-23-26)27-19(28)12-25(21(27)30)9-15-5-4-6-16(7-15)20(29)22-3/h4-8,10H,9,11-12H2,1-3H3,(H,22,29)
InChIKeyYOFYVHSFKVXOGD-UHFFFAOYSA-N
XLogP1.86
TPSA113.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]-N-methylbenzamide (CID 57422430) is 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]-N-methylbenzamide is CNC(=O)c1cccc(CN2CC(=O)N(c3cnn(Cc4c(C)noc4C)c3)C2=O)c1.
What is the InChIKey of 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]-N-methylbenzamide?
The InChIKey is YOFYVHSFKVXOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-13-18(14(2)31-24-13)11-26-10-17(8-23-26)27-19(28)12-25(21(27)30)9-15-5-4-6-16(7-15)20(29)22-3/h4-8,10H,9,11-12H2,1-3H3,(H,22,29).
What are the key properties of 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]-N-methylbenzamide?
3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]-N-methylbenzamide has a molecular weight of 422.45 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 57422430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).