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

C28H34N8O3S — CID 162376171

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

2-amino-4-[3-[6-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 162376171) has the molecular formula C28H34N8O3S and a molecular weight of 562.70 g/mol. Its IUPAC name is 2-amino-4-[3-[6-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-[6-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• PubChem CID: 162376171
• Molecular Formula: C28H34N8O3S
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.25
• IUPAC Name: 2-amino-4-[3-[6-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2cc(OCCN(C)C)nc(-c3noc(C4(C)CCCc5sc(N)c(C#N)c54)n3)c2)CC1
• InChI: InChI=1S/C28H34N8O3S/c1-5-23(37)36-11-9-35(10-12-36)18-15-20(31-22(16-18)38-14-13-34(3)4)26-32-27(39-33-26)28(2)8-6-7-21-24(28)19(17-29)25(30)40-21/h5,15-16H,1,6-14,30H2,2-4H3
• InChIKey: DAXZLBGUACIKPF-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 137.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.70
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[3-[6-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 162376171) is 2-amino-4-[3-[6-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-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-[6-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[3-[6-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CCN(c2cc(OCCN(C)C)nc(-c3noc(C4(C)CCCc5sc(N)c(C#N)c54)n3)c2)CC1.

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

The InChIKey is DAXZLBGUACIKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O3S/c1-5-23(37)36-11-9-35(10-12-36)18-15-20(31-22(16-18)38-14-13-34(3)4)26-32-27(39-33-26)28(2)8-6-7-21-24(28)19(17-29)25(30)40-21/h5,15-16H,1,6-14,30H2,2-4H3.

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

2-amino-4-[3-[6-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 562.70 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-[6-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 162376171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).