4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxobutanamide

C22H25N3O3S2 — CID 56565462

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxobutanamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)CCC(=O)N1CCSc2ccccc21
InChIInChI=1S/C22H25N3O3S2/c1-24(15-20(26)23-16-7-3-5-9-18(16)29-2)21(27)11-12-22(28)25-13-14-30-19-10-6-4-8-17(19)25/h3-10H,11-15H2,1-2H3,(H,23,26)
InChIKeyWDKYGGXOYNEKTH-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.72
Rot. Bonds7

About 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxobutanamide

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxobutanamide (PubChem CID 56565462) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxobutanamide
PubChem CID56565462
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxobutanamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)CCC(=O)N1CCSc2ccccc21
InChIInChI=1S/C22H25N3O3S2/c1-24(15-20(26)23-16-7-3-5-9-18(16)29-2)21(27)11-12-22(28)25-13-14-30-19-10-6-4-8-17(19)25/h3-10H,11-15H2,1-2H3,(H,23,26)
InChIKeyWDKYGGXOYNEKTH-UHFFFAOYSA-N
XLogP3.72
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-4-oxobutanamide
CID 56564293
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxobutanamide
CID 56559724
N-[3-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-3-oxopropyl]benzamide
CID 9417092
N-methyl-3-(4-methylphenyl)-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide
CID 38768176
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(1-methylpyrazol-3-yl)-4-oxobutanamide
CID 75369991
2-[[2-[benzyl(methyl)amino]acetyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 51223505
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide
CID 56563338
N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-phenoxybutanamide
CID 38764417
3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
CID 61260770
N-[1-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 56565021
2-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]-N-(2-methylsulfanylphenyl)acetamide
CID 7780066
3-indol-1-yl-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide
CID 38768085

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxobutanamide (CID 56565462) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxobutanamide is CSc1ccccc1NC(=O)CN(C)C(=O)CCC(=O)N1CCSc2ccccc21.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxobutanamide?
The InChIKey is WDKYGGXOYNEKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-24(15-20(26)23-16-7-3-5-9-18(16)29-2)21(27)11-12-22(28)25-13-14-30-19-10-6-4-8-17(19)25/h3-10H,11-15H2,1-2H3,(H,23,26).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxobutanamide has a molecular weight of 443.59 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxobutanamide is sourced from PubChem (CID 56565462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).