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

C22H22N4O3S — CID 56562120

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(1H-indol-3-yl)acetyl]-4-oxobutanehydrazide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)NNC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H22N4O3S/c27-20(9-10-22(29)26-11-12-30-19-8-4-3-7-18(19)26)24-25-21(28)13-15-14-23-17-6-2-1-5-16(15)17/h1-8,14,23H,9-13H2,(H,24,27)(H,25,28)
InChIKeyVZUCQGZUMOVKCK-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.78
Rot. Bonds5

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

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(1H-indol-3-yl)acetyl]-4-oxobutanehydrazide (PubChem CID 56562120) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(1H-indol-3-yl)acetyl]-4-oxobutanehydrazide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(1H-indol-3-yl)acetyl]-4-oxobutanehydrazide
PubChem CID56562120
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(1H-indol-3-yl)acetyl]-4-oxobutanehydrazide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)NNC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H22N4O3S/c27-20(9-10-22(29)26-11-12-30-19-8-4-3-7-18(19)26)24-25-21(28)13-15-14-23-17-6-2-1-5-16(15)17/h1-8,14,23H,9-13H2,(H,24,27)(H,25,28)
InChIKeyVZUCQGZUMOVKCK-UHFFFAOYSA-N
XLogP2.78
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(1H-indol-3-yl)acetyl]-4-oxobutanehydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(1H-indol-3-yl)piperidin-1-yl]butane-1,4-dione
CID 56564514
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(2-ethylphenoxy)acetyl]-4-oxobutanehydrazide
CID 56564420
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide
CID 56563083
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide
CID 56563342
N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 56562441
4-(1H-indol-3-yl)-N'-[2-(1H-indol-3-yl)acetyl]butanehydrazide
CID 29437828
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide
CID 56560329
methyl N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]carbamate
CID 56565255
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide
CID 56563338
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
4-(1H-indol-3-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one
CID 43035175

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(1H-indol-3-yl)acetyl]-4-oxobutanehydrazide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(1H-indol-3-yl)acetyl]-4-oxobutanehydrazide (CID 56562120) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(1H-indol-3-yl)acetyl]-4-oxobutanehydrazide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(1H-indol-3-yl)acetyl]-4-oxobutanehydrazide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(1H-indol-3-yl)acetyl]-4-oxobutanehydrazide is O=C(CCC(=O)N1CCSc2ccccc21)NNC(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(1H-indol-3-yl)acetyl]-4-oxobutanehydrazide?
The InChIKey is VZUCQGZUMOVKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c27-20(9-10-22(29)26-11-12-30-19-8-4-3-7-18(19)26)24-25-21(28)13-15-14-23-17-6-2-1-5-16(15)17/h1-8,14,23H,9-13H2,(H,24,27)(H,25,28).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(1H-indol-3-yl)acetyl]-4-oxobutanehydrazide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(1H-indol-3-yl)acetyl]-4-oxobutanehydrazide has a molecular weight of 422.51 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(1H-indol-3-yl)acetyl]-4-oxobutanehydrazide is sourced from PubChem (CID 56562120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).