3-[(1,3-benzodioxol-5-ylmethylideneamino)-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-tert-butylpropanamide

C22H24N4O5S — CID 3291229

IUPAC3-[(1,3-benzodioxol-5-ylmethylideneamino)-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-tert-butylpropanamide
SMILESCC(C)(C)NC(=O)CCN(N=Cc1ccc2c(c1)OCO2)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C22H24N4O5S/c1-22(2,3)24-20(27)10-11-26(21-16-6-4-5-7-19(16)32(28,29)25-21)23-13-15-8-9-17-18(12-15)31-14-30-17/h4-9,12-13H,10-11,14H2,1-3H3,(H,24,27)
InChIKeyHVNWLOYZEYSZBB-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.51
Rot. Bonds5

About 3-[(1,3-benzodioxol-5-ylmethylideneamino)-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-tert-butylpropanamide

3-[(1,3-benzodioxol-5-ylmethylideneamino)-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-tert-butylpropanamide (PubChem CID 3291229) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is 3-[(1,3-benzodioxol-5-ylmethylideneamino)-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name3-[(1,3-benzodioxol-5-ylmethylideneamino)-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-tert-butylpropanamide
PubChem CID3291229
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name3-[(1,3-benzodioxol-5-ylmethylideneamino)-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-tert-butylpropanamide
SMILESCC(C)(C)NC(=O)CCN(N=Cc1ccc2c(c1)OCO2)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C22H24N4O5S/c1-22(2,3)24-20(27)10-11-26(21-16-6-4-5-7-19(16)32(28,29)25-21)23-13-15-8-9-17-18(12-15)31-14-30-17/h4-9,12-13H,10-11,14H2,1-3H3,(H,24,27)
InChIKeyHVNWLOYZEYSZBB-UHFFFAOYSA-N
XLogP2.51
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(1,3-benzodioxol-5-ylmethylideneamino)-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-tert-butylpropanamide 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

N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]amino]propanamide
CID 6120214
N-(1,3-benzodioxol-5-ylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
CID 9036097
3-[[(E)-anthracen-9-ylmethylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide
CID 21229803
3-[[(5-bromo-2-hydroxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide
CID 3846299
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxy-2-methylpropanamide
CID 39818839
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(2-tert-butylphenoxy)acetamide
CID 19165092
3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide
CID 45243758
N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)butanediamide
CID 5258607
N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide
CID 3845709
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide
CID 6890470
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-methoxyphenyl)methylideneamino]amino]ethyl 4-nitrobenzoate
CID 94849331
3-(1H-benzimidazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]propanamide
CID 5412877

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-benzodioxol-5-ylmethylideneamino)-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-tert-butylpropanamide?
The IUPAC name of 3-[(1,3-benzodioxol-5-ylmethylideneamino)-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-tert-butylpropanamide (CID 3291229) is 3-[(1,3-benzodioxol-5-ylmethylideneamino)-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-tert-butylpropanamide.
What is the SMILES notation for 3-[(1,3-benzodioxol-5-ylmethylideneamino)-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-tert-butylpropanamide?
The canonical SMILES for 3-[(1,3-benzodioxol-5-ylmethylideneamino)-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-tert-butylpropanamide is CC(C)(C)NC(=O)CCN(N=Cc1ccc2c(c1)OCO2)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[(1,3-benzodioxol-5-ylmethylideneamino)-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-tert-butylpropanamide?
The InChIKey is HVNWLOYZEYSZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-22(2,3)24-20(27)10-11-26(21-16-6-4-5-7-19(16)32(28,29)25-21)23-13-15-8-9-17-18(12-15)31-14-30-17/h4-9,12-13H,10-11,14H2,1-3H3,(H,24,27).
What are the key properties of 3-[(1,3-benzodioxol-5-ylmethylideneamino)-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-tert-butylpropanamide?
3-[(1,3-benzodioxol-5-ylmethylideneamino)-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-tert-butylpropanamide has a molecular weight of 456.52 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-benzodioxol-5-ylmethylideneamino)-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-tert-butylpropanamide is sourced from PubChem (CID 3291229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).