3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-[4-(3-methoxyphenyl)-3-(4-methylphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile

C30H34N4O3S — CID 71957146

About 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-[4-(3-methoxyphenyl)-3-(4-methylphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile

3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-[4-(3-methoxyphenyl)-3-(4-methylphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile (PubChem CID 71957146) has the molecular formula C30H34N4O3S and a molecular weight of 530.69 g/mol. Its IUPAC name is 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-[4-(3-methoxyphenyl)-3-(4-methylphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-[4-(3-methoxyphenyl)-3-(4-methylphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile
• PubChem CID: 71957146
• Molecular Formula: C30H34N4O3S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.24
• IUPAC Name: 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-[4-(3-methoxyphenyl)-3-(4-methylphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile
• SMILES: COc1cccc(C2=CSC(=C(C#N)C(=O)N3CCN(C(=O)CC(C)(C)C)CC3)N2c2ccc(C)cc2)c1
• InChI: InChI=1S/C30H34N4O3S/c1-21-9-11-23(12-10-21)34-26(22-7-6-8-24(17-22)37-5)20-38-29(34)25(19-31)28(36)33-15-13-32(14-16-33)27(35)18-30(2,3)4/h6-12,17,20H,13-16,18H2,1-5H3
• InChIKey: LFEGEOXDHKJIEY-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 76.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-[4-(3-methoxyphenyl)-3-(4-methylphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile?

The IUPAC name of 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-[4-(3-methoxyphenyl)-3-(4-methylphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile (CID 71957146) is 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-[4-(3-methoxyphenyl)-3-(4-methylphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile.

What is the SMILES notation for 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-[4-(3-methoxyphenyl)-3-(4-methylphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile?

The canonical SMILES for 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-[4-(3-methoxyphenyl)-3-(4-methylphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile is COc1cccc(C2=CSC(=C(C#N)C(=O)N3CCN(C(=O)CC(C)(C)C)CC3)N2c2ccc(C)cc2)c1.

What is the InChIKey of 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-[4-(3-methoxyphenyl)-3-(4-methylphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile?

The InChIKey is LFEGEOXDHKJIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3S/c1-21-9-11-23(12-10-21)34-26(22-7-6-8-24(17-22)37-5)20-38-29(34)25(19-31)28(36)33-15-13-32(14-16-33)27(35)18-30(2,3)4/h6-12,17,20H,13-16,18H2,1-5H3.

What are the key properties of 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-[4-(3-methoxyphenyl)-3-(4-methylphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile?

3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-[4-(3-methoxyphenyl)-3-(4-methylphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile has a molecular weight of 530.69 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-[4-(3-methoxyphenyl)-3-(4-methylphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile is sourced from PubChem (CID 71957146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).