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

C20H19N3O3S — CID 75796168

IUPACN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1nc3c(C)c(C)ccc3s1)O2
InChIInChI=1S/C20H19N3O3S/c1-10-5-7-14-13(9-10)21-17(24)20(4,26-14)18(25)23-19-22-16-12(3)11(2)6-8-15(16)27-19/h5-9H,1-4H3,(H,21,24)(H,22,23,25)
InChIKeyPATWKHGBBUPQEH-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.95
Rot. Bonds2

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

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75796168) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75796168
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1nc3c(C)c(C)ccc3s1)O2
InChIInChI=1S/C20H19N3O3S/c1-10-5-7-14-13(9-10)21-17(24)20(4,26-14)18(25)23-19-22-16-12(3)11(2)6-8-15(16)27-19/h5-9H,1-4H3,(H,21,24)(H,22,23,25)
InChIKeyPATWKHGBBUPQEH-UHFFFAOYSA-N
XLogP3.95
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide with MolForge

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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
methyl (2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 10944406
N-(1-ethylbenzimidazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796156
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 3329681
2,6-dimethyl-N-[4-(methylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75768550
6-chloro-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730176
(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 51717932
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea
CID 121080705
N-(3-chloro-4-fluorophenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75769466
N-(4-bromo-2-chlorophenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796236
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796079

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 75796168) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1nc3c(C)c(C)ccc3s1)O2.
What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is PATWKHGBBUPQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-10-5-7-14-13(9-10)21-17(24)20(4,26-14)18(25)23-19-22-16-12(3)11(2)6-8-15(16)27-19/h5-9H,1-4H3,(H,21,24)(H,22,23,25).
What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 381.46 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75796168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).