4-tert-butyl-N'-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]benzohydrazide

C22H25N3O3S — CID 9327474

IUPAC4-tert-butyl-N'-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]benzohydrazide
SMILESCC(C)(C)c1ccc(C(=O)NNC(=O)CCN2C(=O)CSc3ccccc32)cc1
InChIInChI=1S/C22H25N3O3S/c1-22(2,3)16-10-8-15(9-11-16)21(28)24-23-19(26)12-13-25-17-6-4-5-7-18(17)29-14-20(25)27/h4-11H,12-14H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyRDJNMRGYDUGKJL-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.27
Rot. Bonds4

About 4-tert-butyl-N'-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]benzohydrazide

4-tert-butyl-N'-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]benzohydrazide (PubChem CID 9327474) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-tert-butyl-N'-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]benzohydrazide.

Molecular Properties

Compound Name4-tert-butyl-N'-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]benzohydrazide
PubChem CID9327474
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name4-tert-butyl-N'-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]benzohydrazide
SMILESCC(C)(C)c1ccc(C(=O)NNC(=O)CCN2C(=O)CSc3ccccc32)cc1
InChIInChI=1S/C22H25N3O3S/c1-22(2,3)16-10-8-15(9-11-16)21(28)24-23-19(26)12-13-25-17-6-4-5-7-18(17)29-14-20(25)27/h4-11H,12-14H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyRDJNMRGYDUGKJL-UHFFFAOYSA-N
XLogP3.27
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N'-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyl]benzohydrazide
CID 24634971
N-(2-ethylphenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9192811
3-(3-oxo-1,4-benzothiazin-4-yl)-N-phenylmethoxypropanamide
CID 9227596
1-[(2R)-1-methoxypropan-2-yl]-3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]thiourea
CID 9367810
N-cyclooctyl-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 27667405
4-(3,3-dimethylbutyl)-1,4-benzothiazin-3-one
CID 129255478
3-(3-oxo-1,4-benzothiazin-4-yl)-N-(1-propylpiperidin-4-yl)propanamide
CID 9293082
3-(3-oxo-1,4-benzothiazin-4-yl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide
CID 35236252
propyl 4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate
CID 27669347
N-[(1S,2S)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9273025
(2S)-2-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-N-propylpropanamide
CID 9227813
N,N-dimethyl-3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzamide
CID 29331567

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N'-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]benzohydrazide?
The IUPAC name of 4-tert-butyl-N'-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]benzohydrazide (CID 9327474) is 4-tert-butyl-N'-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]benzohydrazide.
What is the SMILES notation for 4-tert-butyl-N'-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]benzohydrazide?
The canonical SMILES for 4-tert-butyl-N'-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]benzohydrazide is CC(C)(C)c1ccc(C(=O)NNC(=O)CCN2C(=O)CSc3ccccc32)cc1.
What is the InChIKey of 4-tert-butyl-N'-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]benzohydrazide?
The InChIKey is RDJNMRGYDUGKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-22(2,3)16-10-8-15(9-11-16)21(28)24-23-19(26)12-13-25-17-6-4-5-7-18(17)29-14-20(25)27/h4-11H,12-14H2,1-3H3,(H,23,26)(H,24,28).
What are the key properties of 4-tert-butyl-N'-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]benzohydrazide?
4-tert-butyl-N'-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]benzohydrazide has a molecular weight of 411.53 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N'-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]benzohydrazide is sourced from PubChem (CID 9327474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).