3-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide

C24H22N4O3S — CID 74908698

About 3-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 74908698) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
• PubChem CID: 74908698
• Molecular Formula: C24H22N4O3S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.14
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
• SMILES: Cc1ccc2nc(N(CCCn3ccnc3)C(=O)C=Cc3ccc4c(c3)OCO4)sc2c1
• InChI: InChI=1S/C24H22N4O3S/c1-17-3-6-19-22(13-17)32-24(26-19)28(11-2-10-27-12-9-25-15-27)23(29)8-5-18-4-7-20-21(14-18)31-16-30-20/h3-9,12-15H,2,10-11,16H2,1H3
• InChIKey: KJSYSAYMLFGEGS-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 69.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide (CID 74908698) is 3-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide is Cc1ccc2nc(N(CCCn3ccnc3)C(=O)C=Cc3ccc4c(c3)OCO4)sc2c1.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?

The InChIKey is KJSYSAYMLFGEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-17-3-6-19-22(13-17)32-24(26-19)28(11-2-10-27-12-9-25-15-27)23(29)8-5-18-4-7-20-21(14-18)31-16-30-20/h3-9,12-15H,2,10-11,16H2,1H3.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?

3-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 446.53 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 74908698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).