1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone

C22H24N4O3S — CID 42002200

About 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone

1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 42002200) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
• PubChem CID: 42002200
• Molecular Formula: C22H24N4O3S
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.16
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
• SMILES: Cc1cc(C(=O)CN2CCN(c3nccs3)CC2)c(C)n1-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N4O3S/c1-15-11-18(16(2)26(15)17-3-4-20-21(12-17)29-14-28-20)19(27)13-24-6-8-25(9-7-24)22-23-5-10-30-22/h3-5,10-12H,6-9,13-14H2,1-2H3
• InChIKey: WBXIKIUTXNFXNB-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 59.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone (CID 42002200) is 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone is Cc1cc(C(=O)CN2CCN(c3nccs3)CC2)c(C)n1-c1ccc2c(c1)OCO2.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone?

The InChIKey is WBXIKIUTXNFXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-15-11-18(16(2)26(15)17-3-4-20-21(12-17)29-14-28-20)19(27)13-24-6-8-25(9-7-24)22-23-5-10-30-22/h3-5,10-12H,6-9,13-14H2,1-2H3.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone?

1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 424.53 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 42002200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).