N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

C18H19N5O7S — CID 55571632

IUPACN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCc1cc(NC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H19N5O7S/c1-11-6-16(22(20-11)13-4-5-31(28,29)10-13)19-17(24)8-21-14-7-12(23(26)27)2-3-15(14)30-9-18(21)25/h2-3,6-7,13H,4-5,8-10H2,1H3,(H,19,24)
InChIKeyGJHWMYOSNYTFKC-UHFFFAOYSA-N
MW449.45 g/mol
LogP0.82
Rot. Bonds5

About N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 55571632) has the molecular formula C18H19N5O7S and a molecular weight of 449.45 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID55571632
Molecular FormulaC18H19N5O7S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCc1cc(NC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H19N5O7S/c1-11-6-16(22(20-11)13-4-5-31(28,29)10-13)19-17(24)8-21-14-7-12(23(26)27)2-3-15(14)30-9-18(21)25/h2-3,6-7,13H,4-5,8-10H2,1H3,(H,19,24)
InChIKeyGJHWMYOSNYTFKC-UHFFFAOYSA-N
XLogP0.82
TPSA153.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide 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

N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55507950
(E)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 51194421
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
methyl 4-methyl-3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 9088291
N-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 17430908
N'-ethyl-N'-(4-methylphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetohydrazide
CID 9092770
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 55560786
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119450285
N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 9072356
N-(3-methylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36663901

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 55571632) is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is Cc1cc(NC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is GJHWMYOSNYTFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O7S/c1-11-6-16(22(20-11)13-4-5-31(28,29)10-13)19-17(24)8-21-14-7-12(23(26)27)2-3-15(14)30-9-18(21)25/h2-3,6-7,13H,4-5,8-10H2,1H3,(H,19,24).
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 449.45 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 55571632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).