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

C22H22N4O3S — CID 56562249

IUPACN'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-1-methylindole-3-carbohydrazide
SMILESCn1cc(C(=O)NNC(=O)CCC(=O)N2CCSc3ccccc32)c2ccccc21
InChIInChI=1S/C22H22N4O3S/c1-25-14-16(15-6-2-3-7-17(15)25)22(29)24-23-20(27)10-11-21(28)26-12-13-30-19-9-5-4-8-18(19)26/h2-9,14H,10-13H2,1H3,(H,23,27)(H,24,29)
InChIKeyDQXIFMBWDBYNET-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.86
Rot. Bonds4

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

N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-1-methylindole-3-carbohydrazide (PubChem CID 56562249) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-1-methylindole-3-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-1-methylindole-3-carbohydrazide
PubChem CID56562249
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-1-methylindole-3-carbohydrazide
SMILESCn1cc(C(=O)NNC(=O)CCC(=O)N2CCSc3ccccc32)c2ccccc21
InChIInChI=1S/C22H22N4O3S/c1-25-14-16(15-6-2-3-7-17(15)25)22(29)24-23-20(27)10-11-21(28)26-12-13-30-19-9-5-4-8-18(19)26/h2-9,14H,10-13H2,1H3,(H,23,27)(H,24,29)
InChIKeyDQXIFMBWDBYNET-UHFFFAOYSA-N
XLogP2.86
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 56562441
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'-[2-(2,4-dimethylanilino)acetyl]-4-oxobutanehydrazide
CID 56564819
N'-hexanoyl-1-methylindole-3-carbohydrazide
CID 46549476
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)-4-oxo-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide
CID 56563342
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-hydroxybenzoyl)piperazin-1-yl]butane-1,4-dione
CID 56566793
N-[(2-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 20899609
N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-1-methylindole-3-carbohydrazide
CID 40717339
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(5-phenyl-2-pyridinyl)butanamide
CID 56566996
methyl N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]carbamate
CID 56565255

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-1-methylindole-3-carbohydrazide?
The IUPAC name of N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-1-methylindole-3-carbohydrazide (CID 56562249) is N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-1-methylindole-3-carbohydrazide.
What is the SMILES notation for N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-1-methylindole-3-carbohydrazide?
The canonical SMILES for N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-1-methylindole-3-carbohydrazide is Cn1cc(C(=O)NNC(=O)CCC(=O)N2CCSc3ccccc32)c2ccccc21.
What is the InChIKey of N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-1-methylindole-3-carbohydrazide?
The InChIKey is DQXIFMBWDBYNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-25-14-16(15-6-2-3-7-17(15)25)22(29)24-23-20(27)10-11-21(28)26-12-13-30-19-9-5-4-8-18(19)26/h2-9,14H,10-13H2,1H3,(H,23,27)(H,24,29).
What are the key properties of N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-1-methylindole-3-carbohydrazide?
N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-1-methylindole-3-carbohydrazide has a molecular weight of 422.51 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-1-methylindole-3-carbohydrazide is sourced from PubChem (CID 56562249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).