(E)-3-(1,3-benzodioxol-5-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide

C25H21N3O3S — CID 43968052

About (E)-3-(1,3-benzodioxol-5-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 43968052) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(1,3-benzodioxol-5-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
• PubChem CID: 43968052
• Molecular Formula: C25H21N3O3S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.13
• IUPAC Name: (E)-3-(1,3-benzodioxol-5-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
• SMILES: Cc1cc2nc(N(Cc3cccnc3)C(=O)/C=C/c3ccc4c(c3)OCO4)sc2cc1C
• InChI: InChI=1S/C25H21N3O3S/c1-16-10-20-23(11-17(16)2)32-25(27-20)28(14-19-4-3-9-26-13-19)24(29)8-6-18-5-7-21-22(12-18)31-15-30-21/h3-13H,14-15H2,1-2H3/b8-6+
• InChIKey: MNEUOQVWPNYTKH-SOFGYWHQSA-N
• XLogP: 5.28
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?

The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 43968052) is (E)-3-(1,3-benzodioxol-5-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?

The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide is Cc1cc2nc(N(Cc3cccnc3)C(=O)/C=C/c3ccc4c(c3)OCO4)sc2cc1C.

What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?

The InChIKey is MNEUOQVWPNYTKH-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-16-10-20-23(11-17(16)2)32-25(27-20)28(14-19-4-3-9-26-13-19)24(29)8-6-18-5-7-21-22(12-18)31-15-30-21/h3-13H,14-15H2,1-2H3/b8-6+.

What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?

(E)-3-(1,3-benzodioxol-5-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 443.53 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1,3-benzodioxol-5-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 43968052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).