2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C26H33N7O2S — CID 168833455

About 2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 168833455) has the molecular formula C26H33N7O2S and a molecular weight of 507.66 g/mol. Its IUPAC name is 2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• PubChem CID: 168833455
• Molecular Formula: C26H33N7O2S
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.24
• IUPAC Name: 2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• SMILES: CN(C)CCOc1cc(-c2noc(C3(C)CCCc4sc(N)c(C#N)c43)n2)cc(N2CCNCC2)c1
• InChI: InChI=1S/C26H33N7O2S/c1-26(6-4-5-21-22(26)20(16-27)23(28)36-21)25-30-24(31-35-25)17-13-18(33-9-7-29-8-10-33)15-19(14-17)34-12-11-32(2)3/h13-15,29H,4-12,28H2,1-3H3
• InChIKey: LJZFCKIQGNPMQX-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 116.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 168833455) is 2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is CN(C)CCOc1cc(-c2noc(C3(C)CCCc4sc(N)c(C#N)c43)n2)cc(N2CCNCC2)c1.

What is the InChIKey of 2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The InChIKey is LJZFCKIQGNPMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O2S/c1-26(6-4-5-21-22(26)20(16-27)23(28)36-21)25-30-24(31-35-25)17-13-18(33-9-7-29-8-10-33)15-19(14-17)34-12-11-32(2)3/h13-15,29H,4-12,28H2,1-3H3.

What are the key properties of 2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 507.66 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168833455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).