4-[2-(3-methoxyanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide

C20H21N3O4S — CID 50777148

IUPAC4-[2-(3-methoxyanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCOc1cccc(NC(=O)CN2C(=O)CSc3ccc(C(=O)N(C)C)cc32)c1
InChIInChI=1S/C20H21N3O4S/c1-22(2)20(26)13-7-8-17-16(9-13)23(19(25)12-28-17)11-18(24)21-14-5-4-6-15(10-14)27-3/h4-10H,11-12H2,1-3H3,(H,21,24)
InChIKeyOLPAHAILOHJGLQ-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.47
Rot. Bonds5

About 4-[2-(3-methoxyanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide

4-[2-(3-methoxyanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 50777148) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-[2-(3-methoxyanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[2-(3-methoxyanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID50777148
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name4-[2-(3-methoxyanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCOc1cccc(NC(=O)CN2C(=O)CSc3ccc(C(=O)N(C)C)cc32)c1
InChIInChI=1S/C20H21N3O4S/c1-22(2)20(26)13-7-8-17-16(9-13)23(19(25)12-28-17)11-18(24)21-14-5-4-6-15(10-14)27-3/h4-10H,11-12H2,1-3H3,(H,21,24)
InChIKeyOLPAHAILOHJGLQ-UHFFFAOYSA-N
XLogP2.47
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-(3-methoxyanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide with MolForge

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Related Compounds

N-(3-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777390
N-(3-methoxyphenyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 51194798
N,N-dimethyl-4-[2-(2-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777132
N-(3-methoxyphenyl)-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 20903114
4-[2-(2-chloroanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777167
N-(3,5-dimethoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777240
4-[2-(benzylamino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777166
N,N-dimethyl-3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzamide
CID 29331567
methyl 2-[6-[(3-methoxyphenyl)sulfamoyl]-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 20917528
N,N-diethyl-3-oxo-4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-benzothiazine-6-carboxamide
CID 50776976
N-(3-chloro-4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777393
N,N-diethyl-3-oxo-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1,4-benzothiazine-6-carboxamide
CID 50777221

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxyanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[2-(3-methoxyanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide (CID 50777148) is 4-[2-(3-methoxyanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[2-(3-methoxyanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[2-(3-methoxyanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide is COc1cccc(NC(=O)CN2C(=O)CSc3ccc(C(=O)N(C)C)cc32)c1.
What is the InChIKey of 4-[2-(3-methoxyanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is OLPAHAILOHJGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-22(2)20(26)13-7-8-17-16(9-13)23(19(25)12-28-17)11-18(24)21-14-5-4-6-15(10-14)27-3/h4-10H,11-12H2,1-3H3,(H,21,24).
What are the key properties of 4-[2-(3-methoxyanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide?
4-[2-(3-methoxyanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxyanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 50777148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).