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

C29H31FN4O3S — CID 71957261

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

3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-[3-(4-fluorophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile (PubChem CID 71957261) has the molecular formula C29H31FN4O3S and a molecular weight of 534.66 g/mol. Its IUPAC name is 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-[3-(4-fluorophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-[3-(4-fluorophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile
• PubChem CID: 71957261
• Molecular Formula: C29H31FN4O3S
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.21
• IUPAC Name: 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-[3-(4-fluorophenyl)-4-(3-methoxyphenyl)-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(F)cc2)c1
• InChI: InChI=1S/C29H31FN4O3S/c1-29(2,3)17-26(35)32-12-14-33(15-13-32)27(36)24(18-31)28-34(22-10-8-21(30)9-11-22)25(19-38-28)20-6-5-7-23(16-20)37-4/h5-11,16,19H,12-15,17H2,1-4H3
• InChIKey: JTPCEZUBPIJDRS-UHFFFAOYSA-N
• XLogP: 5.23
• 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	534.66
LogP ≤ 5	5.23
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-[3-(4-fluorophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile?

The IUPAC name of 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-[3-(4-fluorophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile (CID 71957261) is 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-[3-(4-fluorophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile.

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

The canonical SMILES for 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-[3-(4-fluorophenyl)-4-(3-methoxyphenyl)-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(F)cc2)c1.

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

The InChIKey is JTPCEZUBPIJDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3S/c1-29(2,3)17-26(35)32-12-14-33(15-13-32)27(36)24(18-31)28-34(22-10-8-21(30)9-11-22)25(19-38-28)20-6-5-7-23(16-20)37-4/h5-11,16,19H,12-15,17H2,1-4H3.

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

3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-[3-(4-fluorophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile has a molecular weight of 534.66 g/mol, XLogP of 5.23, 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-[3-(4-fluorophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile is sourced from PubChem (CID 71957261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).