4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(2,4-dimethylanilino)acetyl]-4-oxobutanehydrazide

C22H26N4O3S — CID 56564819

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(2,4-dimethylanilino)acetyl]-4-oxobutanehydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)CCC(=O)N2CCSc3ccccc32)c(C)c1
InChIInChI=1S/C22H26N4O3S/c1-15-7-8-17(16(2)13-15)23-14-21(28)25-24-20(27)9-10-22(29)26-11-12-30-19-6-4-3-5-18(19)26/h3-8,13,23H,9-12,14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyGOPWGAPYRQFZAJ-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.78
Rot. Bonds6

About 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(2,4-dimethylanilino)acetyl]-4-oxobutanehydrazide

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(2,4-dimethylanilino)acetyl]-4-oxobutanehydrazide (PubChem CID 56564819) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(2,4-dimethylanilino)acetyl]-4-oxobutanehydrazide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(2,4-dimethylanilino)acetyl]-4-oxobutanehydrazide
PubChem CID56564819
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(2,4-dimethylanilino)acetyl]-4-oxobutanehydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)CCC(=O)N2CCSc3ccccc32)c(C)c1
InChIInChI=1S/C22H26N4O3S/c1-15-7-8-17(16(2)13-15)23-14-21(28)25-24-20(27)9-10-22(29)26-11-12-30-19-6-4-3-5-18(19)26/h3-8,13,23H,9-12,14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyGOPWGAPYRQFZAJ-UHFFFAOYSA-N
XLogP2.78
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanamide
CID 56559593
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-4-oxobutanamide
CID 56564293
N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-4-methylsulfonylbenzohydrazide
CID 56567210
N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 56562441
3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
CID 61260770
2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]amino]-6-methylbenzamide
CID 87029582
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-4-oxobutanamide
CID 56567588
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(1H-indol-3-yl)acetyl]-4-oxobutanehydrazide
CID 56562120
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide
CID 98767941
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(1-methylpyrazol-3-yl)-4-oxobutanamide
CID 75369991
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide
CID 56563338
1-(2,3-dihydroindol-1-yl)-3-(2,4-dimethylanilino)propan-1-one
CID 109034719

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(2,4-dimethylanilino)acetyl]-4-oxobutanehydrazide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(2,4-dimethylanilino)acetyl]-4-oxobutanehydrazide (CID 56564819) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(2,4-dimethylanilino)acetyl]-4-oxobutanehydrazide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(2,4-dimethylanilino)acetyl]-4-oxobutanehydrazide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(2,4-dimethylanilino)acetyl]-4-oxobutanehydrazide is Cc1ccc(NCC(=O)NNC(=O)CCC(=O)N2CCSc3ccccc32)c(C)c1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(2,4-dimethylanilino)acetyl]-4-oxobutanehydrazide?
The InChIKey is GOPWGAPYRQFZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-15-7-8-17(16(2)13-15)23-14-21(28)25-24-20(27)9-10-22(29)26-11-12-30-19-6-4-3-5-18(19)26/h3-8,13,23H,9-12,14H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(2,4-dimethylanilino)acetyl]-4-oxobutanehydrazide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(2,4-dimethylanilino)acetyl]-4-oxobutanehydrazide has a molecular weight of 426.54 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 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'-[2-(2,4-dimethylanilino)acetyl]-4-oxobutanehydrazide is sourced from PubChem (CID 56564819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).