2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone

C23H22N2O4S — CID 24503652

About 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone (PubChem CID 24503652) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
• PubChem CID: 24503652
• Molecular Formula: C23H22N2O4S
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.13
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
• SMILES: Cc1c(C(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)sc2ccccc12
• InChI: InChI=1S/C23H22N2O4S/c1-15-16-6-2-5-9-20(16)30-21(15)23(27)25-12-10-24(11-13-25)22(26)19-14-28-17-7-3-4-8-18(17)29-19/h2-9,19H,10-14H2,1H3
• InChIKey: HFCKJZGRPKNHQT-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone?

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone (CID 24503652) is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone.

What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone is Cc1c(C(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)sc2ccccc12.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone?

The InChIKey is HFCKJZGRPKNHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-15-16-6-2-5-9-20(16)30-21(15)23(27)25-12-10-24(11-13-25)22(26)19-14-28-17-7-3-4-8-18(17)29-19/h2-9,19H,10-14H2,1H3.

What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone?

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone has a molecular weight of 422.51 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 24503652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).