N-(2,1,3-benzothiadiazol-4-yl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide

C19H18N4O3S — CID 46291417

IUPACN-(2,1,3-benzothiadiazol-4-yl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
SMILESCc1ccc2c(c1)N(CCCC(=O)Nc1cccc3nsnc13)C(=O)CO2
InChIInChI=1S/C19H18N4O3S/c1-12-7-8-16-15(10-12)23(18(25)11-26-16)9-3-6-17(24)20-13-4-2-5-14-19(13)22-27-21-14/h2,4-5,7-8,10H,3,6,9,11H2,1H3,(H,20,24)
InChIKeySIYGJGJNWDTXNV-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.14
Rot. Bonds5

About N-(2,1,3-benzothiadiazol-4-yl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide

N-(2,1,3-benzothiadiazol-4-yl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide (PubChem CID 46291417) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-yl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
PubChem CID46291417
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC NameN-(2,1,3-benzothiadiazol-4-yl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
SMILESCc1ccc2c(c1)N(CCCC(=O)Nc1cccc3nsnc13)C(=O)CO2
InChIInChI=1S/C19H18N4O3S/c1-12-7-8-16-15(10-12)23(18(25)11-26-16)9-3-6-17(24)20-13-4-2-5-14-19(13)22-27-21-14/h2,4-5,7-8,10H,3,6,9,11H2,1H3,(H,20,24)
InChIKeySIYGJGJNWDTXNV-UHFFFAOYSA-N
XLogP3.14
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.14
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)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide (CID 46291417) is N-(2,1,3-benzothiadiazol-4-yl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide is Cc1ccc2c(c1)N(CCCC(=O)Nc1cccc3nsnc13)C(=O)CO2.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide?
The InChIKey is SIYGJGJNWDTXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-12-7-8-16-15(10-12)23(18(25)11-26-16)9-3-6-17(24)20-13-4-2-5-14-19(13)22-27-21-14/h2,4-5,7-8,10H,3,6,9,11H2,1H3,(H,20,24).
What are the key properties of N-(2,1,3-benzothiadiazol-4-yl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide?
N-(2,1,3-benzothiadiazol-4-yl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide has a molecular weight of 382.45 g/mol, XLogP of 3.14, 5 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)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide is sourced from PubChem (CID 46291417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).