2-amino-4-[3-[3-[3-(dimethylamino)propoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-5H-1-benzothiophene-3-carbonitrile

C30H35N7O3S — CID 162375822

About 2-amino-4-[3-[3-[3-(dimethylamino)propoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-5H-1-benzothiophene-3-carbonitrile

2-amino-4-[3-[3-[3-(dimethylamino)propoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-5H-1-benzothiophene-3-carbonitrile (PubChem CID 162375822) has the molecular formula C30H35N7O3S and a molecular weight of 573.72 g/mol. Its IUPAC name is 2-amino-4-[3-[3-[3-(dimethylamino)propoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-[3-[3-(dimethylamino)propoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-5H-1-benzothiophene-3-carbonitrile
• PubChem CID: 162375822
• Molecular Formula: C30H35N7O3S
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.25
• IUPAC Name: 2-amino-4-[3-[3-[3-(dimethylamino)propoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-5H-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2cc(OCCCN(C)C)cc(-c3noc(C4(C)CC=Cc5sc(N)c(C#N)c54)n3)c2)CC1
• InChI: InChI=1S/C30H35N7O3S/c1-5-25(38)37-13-11-36(12-14-37)21-16-20(17-22(18-21)39-15-7-10-35(3)4)28-33-29(40-34-28)30(2)9-6-8-24-26(30)23(19-31)27(32)41-24/h5-6,8,16-18H,1,7,9-15,32H2,2-4H3
• InChIKey: YORMUEUYPDFJEL-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 124.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[3-[3-[3-(dimethylamino)propoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-5H-1-benzothiophene-3-carbonitrile (CID 162375822) is 2-amino-4-[3-[3-[3-(dimethylamino)propoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-5H-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[3-[3-[3-(dimethylamino)propoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-5H-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[3-[3-[3-(dimethylamino)propoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-5H-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CCN(c2cc(OCCCN(C)C)cc(-c3noc(C4(C)CC=Cc5sc(N)c(C#N)c54)n3)c2)CC1.

What is the InChIKey of 2-amino-4-[3-[3-[3-(dimethylamino)propoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-5H-1-benzothiophene-3-carbonitrile?

The InChIKey is YORMUEUYPDFJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O3S/c1-5-25(38)37-13-11-36(12-14-37)21-16-20(17-22(18-21)39-15-7-10-35(3)4)28-33-29(40-34-28)30(2)9-6-8-24-26(30)23(19-31)27(32)41-24/h5-6,8,16-18H,1,7,9-15,32H2,2-4H3.

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

2-amino-4-[3-[3-[3-(dimethylamino)propoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 573.72 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 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-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 162375822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).