N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

C20H24N4O5S — CID 55560494

IUPACN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCc1cc(NC(=O)CCN2C(=O)C(C)Oc3ccccc32)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C20H24N4O5S/c1-13-11-18(24(22-13)15-8-10-30(27,28)12-15)21-19(25)7-9-23-16-5-3-4-6-17(16)29-14(2)20(23)26/h3-6,11,14-15H,7-10,12H2,1-2H3,(H,21,25)
InChIKeyVEIYWBKPCRASJJ-UHFFFAOYSA-N
MW432.50 g/mol
LogP1.69
Rot. Bonds5

About N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 55560494) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID55560494
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCc1cc(NC(=O)CCN2C(=O)C(C)Oc3ccccc32)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C20H24N4O5S/c1-13-11-18(24(22-13)15-8-10-30(27,28)12-15)21-19(25)7-9-23-16-5-3-4-6-17(16)29-14(2)20(23)26/h3-6,11,14-15H,7-10,12H2,1-2H3,(H,21,25)
InChIKeyVEIYWBKPCRASJJ-UHFFFAOYSA-N
XLogP1.69
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 55560786
2-(dibenzylamino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 75864752
2-[[cyclopropyl(phenyl)methyl]amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 112806625
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide
CID 27543096
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-indol-1-ylacetamide
CID 52521217
2-cyclohexyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 78805795
N-(2,6-diethylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17498460
4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55556997
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 55560857
3-(2,4-dimethylphenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide
CID 134043223
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 55570392
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 51928661

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 55560494) is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is Cc1cc(NC(=O)CCN2C(=O)C(C)Oc3ccccc32)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is VEIYWBKPCRASJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-13-11-18(24(22-13)15-8-10-30(27,28)12-15)21-19(25)7-9-23-16-5-3-4-6-17(16)29-14(2)20(23)26/h3-6,11,14-15H,7-10,12H2,1-2H3,(H,21,25).
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 432.50 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 55560494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).