4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide

C22H24ClN3O3S — CID 50776945

IUPAC4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)Nc1cccc(Cl)c1C)C(=O)CS2
InChIInChI=1S/C22H24ClN3O3S/c1-4-25(5-2)22(29)15-9-10-19-18(11-15)26(21(28)13-30-19)12-20(27)24-17-8-6-7-16(23)14(17)3/h6-11H,4-5,12-13H2,1-3H3,(H,24,27)
InChIKeyMCEIQYZJCIGNPQ-UHFFFAOYSA-N
MW445.97 g/mol
LogP4.21
Rot. Bonds6

About 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide

4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 50776945) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID50776945
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)Nc1cccc(Cl)c1C)C(=O)CS2
InChIInChI=1S/C22H24ClN3O3S/c1-4-25(5-2)22(29)15-9-10-19-18(11-15)26(21(28)13-30-19)12-20(27)24-17-8-6-7-16(23)14(17)3/h6-11H,4-5,12-13H2,1-3H3,(H,24,27)
InChIKeyMCEIQYZJCIGNPQ-UHFFFAOYSA-N
XLogP4.21
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide with MolForge

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Related Compounds

4-[2-(2-chloroanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777167
N,N-diethyl-3-oxo-4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-benzothiazine-6-carboxamide
CID 50776976
N,N-diethyl-3-oxo-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1,4-benzothiazine-6-carboxamide
CID 50777221
4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777153
N,N-diethyl-4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 20932157
N-(2,3-dimethylphenyl)-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777360
4-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777285
N,N-dimethyl-4-[2-(2-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777132
N,N-diethyl-4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50776845
4-[2-(cyclooctylamino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777316
4-[2-(azepan-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777137
4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50776866

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide (CID 50776945) is 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide is CCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)Nc1cccc(Cl)c1C)C(=O)CS2.
What is the InChIKey of 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is MCEIQYZJCIGNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-4-25(5-2)22(29)15-9-10-19-18(11-15)26(21(28)13-30-19)12-20(27)24-17-8-6-7-16(23)14(17)3/h6-11H,4-5,12-13H2,1-3H3,(H,24,27).
What are the key properties of 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide?
4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 445.97 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 50776945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).