3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide

C25H29N3O4S — CID 74906912

About 3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 74906912) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
• PubChem CID: 74906912
• Molecular Formula: C25H29N3O4S
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.19
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
• SMILES: CCN(CC)CCN(C(=O)C=Cc1ccc2c(c1)OCO2)c1nc2c(OC)ccc(C)c2s1
• InChI: InChI=1S/C25H29N3O4S/c1-5-27(6-2)13-14-28(25-26-23-20(30-4)10-7-17(3)24(23)33-25)22(29)12-9-18-8-11-19-21(15-18)32-16-31-19/h7-12,15H,5-6,13-14,16H2,1-4H3
• InChIKey: ICSIEPVVRTWNKB-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	4.73
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-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide (CID 74906912) is 3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide is CCN(CC)CCN(C(=O)C=Cc1ccc2c(c1)OCO2)c1nc2c(OC)ccc(C)c2s1.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?

The InChIKey is ICSIEPVVRTWNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-5-27(6-2)13-14-28(25-26-23-20(30-4)10-7-17(3)24(23)33-25)22(29)12-9-18-8-11-19-21(15-18)32-16-31-19/h7-12,15H,5-6,13-14,16H2,1-4H3.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?

3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 467.59 g/mol, XLogP of 4.73, 9 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-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 74906912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).