N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C21H21N3O5S — CID 56562441

IUPACN'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21N3O5S/c25-19(7-8-20(26)24-9-12-30-18-4-2-1-3-15(18)24)22-23-21(27)14-5-6-16-17(13-14)29-11-10-28-16/h1-6,13H,7-12H2,(H,22,25)(H,23,27)
InChIKeyPBPGTUYKDOJJKW-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.14
Rot. Bonds4

About N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 56562441) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID56562441
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC NameN'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21N3O5S/c25-19(7-8-20(26)24-9-12-30-18-4-2-1-3-15(18)24)22-23-21(27)14-5-6-16-17(13-14)29-11-10-28-16/h1-6,13H,7-12H2,(H,22,25)(H,23,27)
InChIKeyPBPGTUYKDOJJKW-UHFFFAOYSA-N
XLogP2.14
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-4-methylsulfonylbenzohydrazide
CID 56567210
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'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-1-methylindole-3-carbohydrazide
CID 56562249
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(2,4-dimethylanilino)acetyl]-4-oxobutanehydrazide
CID 56564819
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 8891480
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-morpholin-4-ylethyl)-4-oxobutanamide
CID 20899600
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-(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
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[(3R)-oxolan-3-yl]methyl]butanamide
CID 95150140
N-(2-amino-2-oxoethyl)-4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]benzamide
CID 56562773
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 56562441) is N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is O=C(CCC(=O)N1CCSc2ccccc21)NNC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is PBPGTUYKDOJJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c25-19(7-8-20(26)24-9-12-30-18-4-2-1-3-15(18)24)22-23-21(27)14-5-6-16-17(13-14)29-11-10-28-16/h1-6,13H,7-12H2,(H,22,25)(H,23,27).
What are the key properties of N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 427.48 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 56562441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).