3-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one

C18H23N3O4S — CID 37321212

About 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one

3-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one (PubChem CID 37321212) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one
• PubChem CID: 37321212
• Molecular Formula: C18H23N3O4S
• Molecular Weight: 377.47 g/mol
• Exact Mass: 377.14
• IUPAC Name: 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one
• SMILES: O=C(CN1CCSC1=O)N1CCN(Cc2ccc3c(c2)OCCO3)CC1
• InChI: InChI=1S/C18H23N3O4S/c22-17(13-21-7-10-26-18(21)23)20-5-3-19(4-6-20)12-14-1-2-15-16(11-14)25-9-8-24-15/h1-2,11H,3-10,12-13H2
• InChIKey: PGAQTIRZPXSKOY-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.47
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one?

The IUPAC name of 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one (CID 37321212) is 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one.

What is the SMILES notation for 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one?

The canonical SMILES for 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one is O=C(CN1CCSC1=O)N1CCN(Cc2ccc3c(c2)OCCO3)CC1.

What is the InChIKey of 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one?

The InChIKey is PGAQTIRZPXSKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c22-17(13-21-7-10-26-18(21)23)20-5-3-19(4-6-20)12-14-1-2-15-16(11-14)25-9-8-24-15/h1-2,11H,3-10,12-13H2.

What are the key properties of 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one?

3-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one has a molecular weight of 377.47 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 37321212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).