N-(2,1,3-benzothiadiazol-4-yl)-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

C20H20N4O3S — CID 46291396

IUPACN-(2,1,3-benzothiadiazol-4-yl)-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC(C)(C)c1ccc2c(c1)N(CC(=O)Nc1cccc3nsnc13)C(=O)CO2
InChIInChI=1S/C20H20N4O3S/c1-20(2,3)12-7-8-16-15(9-12)24(18(26)11-27-16)10-17(25)21-13-5-4-6-14-19(13)23-28-22-14/h4-9H,10-11H2,1-3H3,(H,21,25)
InChIKeyKYWAHPCNPPASGC-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.35
Rot. Bonds3

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

N-(2,1,3-benzothiadiazol-4-yl)-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 46291396) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-yl)-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID46291396
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-(2,1,3-benzothiadiazol-4-yl)-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC(C)(C)c1ccc2c(c1)N(CC(=O)Nc1cccc3nsnc13)C(=O)CO2
InChIInChI=1S/C20H20N4O3S/c1-20(2,3)12-7-8-16-15(9-12)24(18(26)11-27-16)10-17(25)21-13-5-4-6-14-19(13)23-28-22-14/h4-9H,10-11H2,1-3H3,(H,21,25)
InChIKeyKYWAHPCNPPASGC-UHFFFAOYSA-N
XLogP3.35
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 46291396) is N-(2,1,3-benzothiadiazol-4-yl)-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is CC(C)(C)c1ccc2c(c1)N(CC(=O)Nc1cccc3nsnc13)C(=O)CO2.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is KYWAHPCNPPASGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-20(2,3)12-7-8-16-15(9-12)24(18(26)11-27-16)10-17(25)21-13-5-4-6-14-19(13)23-28-22-14/h4-9H,10-11H2,1-3H3,(H,21,25).
What are the key properties of N-(2,1,3-benzothiadiazol-4-yl)-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-(2,1,3-benzothiadiazol-4-yl)-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 396.47 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-yl)-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 46291396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).