(E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide

C25H21N3O4S — CID 43966579

About (E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 43966579) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
• PubChem CID: 43966579
• Molecular Formula: C25H21N3O4S
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.13
• IUPAC Name: (E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
• SMILES: CCOc1cccc2sc(N(Cc3cccnc3)C(=O)/C=C/c3ccc4c(c3)OCO4)nc12
• InChI: InChI=1S/C25H21N3O4S/c1-2-30-20-6-3-7-22-24(20)27-25(33-22)28(15-18-5-4-12-26-14-18)23(29)11-9-17-8-10-19-21(13-17)32-16-31-19/h3-14H,2,15-16H2,1H3/b11-9+
• InChIKey: XJGKKOJCFXWSAQ-PKNBQFBNSA-N
• XLogP: 5.07
• TPSA: 73.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	5.07
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 (E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?

The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 43966579) is (E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-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-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?

The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide is CCOc1cccc2sc(N(Cc3cccnc3)C(=O)/C=C/c3ccc4c(c3)OCO4)nc12.

What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?

The InChIKey is XJGKKOJCFXWSAQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-2-30-20-6-3-7-22-24(20)27-25(33-22)28(15-18-5-4-12-26-14-18)23(29)11-9-17-8-10-19-21(13-17)32-16-31-19/h3-14H,2,15-16H2,1H3/b11-9+.

What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?

(E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 459.53 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 43966579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).