N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine

C19H20N2O3S2 — CID 110221707

About N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine

N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine (PubChem CID 110221707) has the molecular formula C19H20N2O3S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine.

Molecular Properties

• Compound Name: N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
• PubChem CID: 110221707
• Molecular Formula: C19H20N2O3S2
• Molecular Weight: 388.51 g/mol
• Exact Mass: 388.09
• IUPAC Name: N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
• SMILES: CCOc1cc2c(cc1CNC(Cc1cccs1)c1nccs1)OCO2
• InChI: InChI=1S/C19H20N2O3S2/c1-2-22-16-10-18-17(23-12-24-18)8-13(16)11-21-15(19-20-5-7-26-19)9-14-4-3-6-25-14/h3-8,10,15,21H,2,9,11-12H2,1H3
• InChIKey: DGFBOHUEJBWSFY-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 52.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.51
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine?

The IUPAC name of N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine (CID 110221707) is N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine.

What is the SMILES notation for N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine?

The canonical SMILES for N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine is CCOc1cc2c(cc1CNC(Cc1cccs1)c1nccs1)OCO2.

What is the InChIKey of N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine?

The InChIKey is DGFBOHUEJBWSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S2/c1-2-22-16-10-18-17(23-12-24-18)8-13(16)11-21-15(19-20-5-7-26-19)9-14-4-3-6-25-14/h3-8,10,15,21H,2,9,11-12H2,1H3.

What are the key properties of N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine?

N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine has a molecular weight of 388.51 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine is sourced from PubChem (CID 110221707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).