2,6-dimethyl-3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4H-1,4-benzoxazine-2-carboxamide

C19H16N4O3S — CID 75796173

IUPAC2,6-dimethyl-3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1nnc(-c3ccccc3)s1)O2
InChIInChI=1S/C19H16N4O3S/c1-11-8-9-14-13(10-11)20-16(24)19(2,26-14)17(25)21-18-23-22-15(27-18)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,20,24)(H,21,23,25)
InChIKeyKWSHVWGQYICIIX-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.24
Rot. Bonds3

About 2,6-dimethyl-3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4H-1,4-benzoxazine-2-carboxamide

2,6-dimethyl-3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75796173) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 2,6-dimethyl-3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name2,6-dimethyl-3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75796173
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name2,6-dimethyl-3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1nnc(-c3ccccc3)s1)O2
InChIInChI=1S/C19H16N4O3S/c1-11-8-9-14-13(10-11)20-16(24)19(2,26-14)17(25)21-18-23-22-15(27-18)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,20,24)(H,21,23,25)
InChIKeyKWSHVWGQYICIIX-UHFFFAOYSA-N
XLogP3.24
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75769864
N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796081
N-(2,6-dimethylphenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796217
2,6-dimethyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75769872
N-(3-carbamoylphenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56686410
6-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796364
methyl (2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 10944406
6-chloro-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730176
N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796110
N-(4-bromo-2-chlorophenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796236
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796084
6-chloro-2-methyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730173

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 2,6-dimethyl-3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4H-1,4-benzoxazine-2-carboxamide (CID 75796173) is 2,6-dimethyl-3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 2,6-dimethyl-3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 2,6-dimethyl-3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4H-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1nnc(-c3ccccc3)s1)O2.
What is the InChIKey of 2,6-dimethyl-3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is KWSHVWGQYICIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-11-8-9-14-13(10-11)20-16(24)19(2,26-14)17(25)21-18-23-22-15(27-18)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,20,24)(H,21,23,25).
What are the key properties of 2,6-dimethyl-3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4H-1,4-benzoxazine-2-carboxamide?
2,6-dimethyl-3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 380.43 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75796173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).