N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide

C21H23N3O4S — CID 46551459

IUPACN-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
SMILESCOc1ccc(C)cc1NC(=O)CNC(=O)CCN1C(=O)CSc2ccccc21
InChIInChI=1S/C21H23N3O4S/c1-14-7-8-17(28-2)15(11-14)23-20(26)12-22-19(25)9-10-24-16-5-3-4-6-18(16)29-13-21(24)27/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyCHBVBNPKQUZUBC-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.59
Rot. Bonds7

About N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide

N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide (PubChem CID 46551459) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
PubChem CID46551459
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
SMILESCOc1ccc(C)cc1NC(=O)CNC(=O)CCN1C(=O)CSc2ccccc21
InChIInChI=1S/C21H23N3O4S/c1-14-7-8-17(28-2)15(11-14)23-20(26)12-22-19(25)9-10-24-16-5-3-4-6-18(16)29-13-21(24)27/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyCHBVBNPKQUZUBC-UHFFFAOYSA-N
XLogP2.59
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9263905
[2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921625
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921611
N-(3-acetamido-4-methoxyphenyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 35347666
N-(2-ethylphenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9192811
3-(3-oxo-1,4-benzothiazin-4-yl)-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 46644184
N-(2-bromo-4-methylphenyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 30692312
3-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-(2-methoxyphenyl)propanamide
CID 4728896
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8998332
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one
CID 9033998
N-(4-bromo-2-methylphenyl)-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]acetamide
CID 17439537
N-(6-methoxy-3-pyridinyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9210880

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The IUPAC name of N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide (CID 46551459) is N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide.
What is the SMILES notation for N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The canonical SMILES for N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide is COc1ccc(C)cc1NC(=O)CNC(=O)CCN1C(=O)CSc2ccccc21.
What is the InChIKey of N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The InChIKey is CHBVBNPKQUZUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-14-7-8-17(28-2)15(11-14)23-20(26)12-22-19(25)9-10-24-16-5-3-4-6-18(16)29-13-21(24)27/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide has a molecular weight of 413.50 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide is sourced from PubChem (CID 46551459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).