N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

C18H23N3O7S — CID 55507950

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCCCCN(C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H23N3O7S/c1-2-3-7-19(14-6-8-29(26,27)12-14)17(22)10-20-15-9-13(21(24)25)4-5-16(15)28-11-18(20)23/h4-5,9,14H,2-3,6-8,10-12H2,1H3
InChIKeyKEHYROPNMWMCLI-UHFFFAOYSA-N
MW425.46 g/mol
LogP1.14
Rot. Bonds7

About N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 55507950) has the molecular formula C18H23N3O7S and a molecular weight of 425.46 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID55507950
Molecular FormulaC18H23N3O7S
Molecular Weight425.46 g/mol
Exact Mass425.13
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCCCCN(C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H23N3O7S/c1-2-3-7-19(14-6-8-29(26,27)12-14)17(22)10-20-15-9-13(21(24)25)4-5-16(15)28-11-18(20)23/h4-5,9,14H,2-3,6-8,10-12H2,1H3
InChIKeyKEHYROPNMWMCLI-UHFFFAOYSA-N
XLogP1.14
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 41476427
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55571632
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 33081787
N-methyl-N-(2-methylcyclohexyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 134020294
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 9076666
4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one
CID 17417985
3-[2-methylpropyl-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid
CID 119190409
1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea
CID 8682331
3-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]-5-nitrobenzoic acid
CID 119179470
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 55507950) is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is CCCCN(C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is KEHYROPNMWMCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O7S/c1-2-3-7-19(14-6-8-29(26,27)12-14)17(22)10-20-15-9-13(21(24)25)4-5-16(15)28-11-18(20)23/h4-5,9,14H,2-3,6-8,10-12H2,1H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 425.46 g/mol, XLogP of 1.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 55507950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).