N-(3-methyl-1-thiophen-2-ylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

C19H21N3O5S — CID 55921975

IUPACN-(3-methyl-1-thiophen-2-ylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC(C)CC(NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21)c1cccs1
InChIInChI=1S/C19H21N3O5S/c1-12(2)8-14(17-4-3-7-28-17)20-18(23)10-21-15-9-13(22(25)26)5-6-16(15)27-11-19(21)24/h3-7,9,12,14H,8,10-11H2,1-2H3,(H,20,23)
InChIKeyMINQFUSZALEREJ-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.29
Rot. Bonds7

About N-(3-methyl-1-thiophen-2-ylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-(3-methyl-1-thiophen-2-ylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 55921975) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-(3-methyl-1-thiophen-2-ylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(3-methyl-1-thiophen-2-ylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID55921975
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC NameN-(3-methyl-1-thiophen-2-ylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC(C)CC(NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21)c1cccs1
InChIInChI=1S/C19H21N3O5S/c1-12(2)8-14(17-4-3-7-28-17)20-18(23)10-21-15-9-13(22(25)26)5-6-16(15)27-11-19(21)24/h3-7,9,12,14H,8,10-11H2,1-2H3,(H,20,23)
InChIKeyMINQFUSZALEREJ-UHFFFAOYSA-N
XLogP3.29
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
N-(3-methylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36663901
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 9092085
N-[1-(4-ethylphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 51231471
N-(1-aminohexan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 119665506
2-(2,5-dioxoimidazolidin-1-yl)-N-(3-methyl-1-thiophen-2-ylbutyl)acetamide
CID 86834346
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
N-(1-amino-2,4-dimethylpentan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119597905
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 9072356
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 9076666
N-[2-(3-chlorophenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 32814748

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-thiophen-2-ylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-(3-methyl-1-thiophen-2-ylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 55921975) is N-(3-methyl-1-thiophen-2-ylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-(3-methyl-1-thiophen-2-ylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-(3-methyl-1-thiophen-2-ylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is CC(C)CC(NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21)c1cccs1.
What is the InChIKey of N-(3-methyl-1-thiophen-2-ylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is MINQFUSZALEREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-12(2)8-14(17-4-3-7-28-17)20-18(23)10-21-15-9-13(22(25)26)5-6-16(15)27-11-19(21)24/h3-7,9,12,14H,8,10-11H2,1-2H3,(H,20,23).
What are the key properties of N-(3-methyl-1-thiophen-2-ylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-(3-methyl-1-thiophen-2-ylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 403.46 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-thiophen-2-ylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 55921975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).