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

C27H35N7O2S — CID 168833636

About 2-amino-4-[3-[3-[3-(dimethylamino)propoxy]-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-[3-(dimethylamino)propoxy]-5-piperazin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 168833636) has the molecular formula C27H35N7O2S and a molecular weight of 521.69 g/mol. Its IUPAC name is 2-amino-4-[3-[3-[3-(dimethylamino)propoxy]-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-[3-(dimethylamino)propoxy]-5-piperazin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• PubChem CID: 168833636
• Molecular Formula: C27H35N7O2S
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.26
• IUPAC Name: 2-amino-4-[3-[3-[3-(dimethylamino)propoxy]-5-piperazin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• SMILES: CN(C)CCCOc1cc(-c2noc(C3(C)CCCc4sc(N)c(C#N)c43)n2)cc(N2CCNCC2)c1
• InChI: InChI=1S/C27H35N7O2S/c1-27(7-4-6-22-23(27)21(17-28)24(29)37-22)26-31-25(32-36-26)18-14-19(34-11-8-30-9-12-34)16-20(15-18)35-13-5-10-33(2)3/h14-16,30H,4-13,29H2,1-3H3
• InChIKey: UOXNRINKSXCNAZ-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 116.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[3-[3-(dimethylamino)propoxy]-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-[3-(dimethylamino)propoxy]-5-piperazin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 168833636) is 2-amino-4-[3-[3-[3-(dimethylamino)propoxy]-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-[3-(dimethylamino)propoxy]-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-[3-(dimethylamino)propoxy]-5-piperazin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is CN(C)CCCOc1cc(-c2noc(C3(C)CCCc4sc(N)c(C#N)c43)n2)cc(N2CCNCC2)c1.

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

The InChIKey is UOXNRINKSXCNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2S/c1-27(7-4-6-22-23(27)21(17-28)24(29)37-22)26-31-25(32-36-26)18-14-19(34-11-8-30-9-12-34)16-20(15-18)35-13-5-10-33(2)3/h14-16,30H,4-13,29H2,1-3H3.

What are the key properties of 2-amino-4-[3-[3-[3-(dimethylamino)propoxy]-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-[3-(dimethylamino)propoxy]-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 521.69 g/mol, XLogP of 3.63, 8 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-[3-(dimethylamino)propoxy]-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 168833636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).