4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile

C27H28N4O5S — CID 2353773

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile (PubChem CID 2353773) has the molecular formula C27H28N4O5S and a molecular weight of 520.61 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile.

Molecular Properties

• Compound Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile
• PubChem CID: 2353773
• Molecular Formula: C27H28N4O5S
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.18
• IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile
• SMILES: COc1ccc(-c2csc(C(C#N)=C(O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1OC
• InChI: InChI=1S/C27H28N4O5S/c1-33-23-6-4-19(12-25(23)34-2)21-16-37-27(29-21)20(13-28)22(32)15-31-9-7-30(8-10-31)14-18-3-5-24-26(11-18)36-17-35-24/h3-6,11-12,16,32H,7-10,14-15,17H2,1-2H3
• InChIKey: WVUKKPYZIZMCNR-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 100.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile?

The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile (CID 2353773) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile.

What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile?

The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile is COc1ccc(-c2csc(C(C#N)=C(O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1OC.

What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile?

The InChIKey is WVUKKPYZIZMCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-33-23-6-4-19(12-25(23)34-2)21-16-37-27(29-21)20(13-28)22(32)15-31-9-7-30(8-10-31)14-18-3-5-24-26(11-18)36-17-35-24/h3-6,11-12,16,32H,7-10,14-15,17H2,1-2H3.

What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile?

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile has a molecular weight of 520.61 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 2353773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).