3-[2-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylpyrrolidine-2,5-dione

C28H27N3O5S2 — CID 5160766

About 3-[2-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylpyrrolidine-2,5-dione

3-[2-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylpyrrolidine-2,5-dione (PubChem CID 5160766) has the molecular formula C28H27N3O5S2 and a molecular weight of 549.67 g/mol. Its IUPAC name is 3-[2-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 3-[2-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylpyrrolidine-2,5-dione
• PubChem CID: 5160766
• Molecular Formula: C28H27N3O5S2
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.14
• IUPAC Name: 3-[2-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylpyrrolidine-2,5-dione
• SMILES: O=C(CSC1CC(=O)N(c2ccccc2)C1=O)N1CCC(c2nc(-c3ccc4c(c3)OCCO4)cs2)CC1
• InChI: InChI=1S/C28H27N3O5S2/c32-25-15-24(28(34)31(25)20-4-2-1-3-5-20)37-17-26(33)30-10-8-18(9-11-30)27-29-21(16-38-27)19-6-7-22-23(14-19)36-13-12-35-22/h1-7,14,16,18,24H,8-13,15,17H2
• InChIKey: UZHSBVFITRJCTB-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 89.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylpyrrolidine-2,5-dione?

The IUPAC name of 3-[2-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylpyrrolidine-2,5-dione (CID 5160766) is 3-[2-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylpyrrolidine-2,5-dione.

What is the SMILES notation for 3-[2-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylpyrrolidine-2,5-dione?

The canonical SMILES for 3-[2-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylpyrrolidine-2,5-dione is O=C(CSC1CC(=O)N(c2ccccc2)C1=O)N1CCC(c2nc(-c3ccc4c(c3)OCCO4)cs2)CC1.

What is the InChIKey of 3-[2-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylpyrrolidine-2,5-dione?

The InChIKey is UZHSBVFITRJCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S2/c32-25-15-24(28(34)31(25)20-4-2-1-3-5-20)37-17-26(33)30-10-8-18(9-11-30)27-29-21(16-38-27)19-6-7-22-23(14-19)36-13-12-35-22/h1-7,14,16,18,24H,8-13,15,17H2.

What are the key properties of 3-[2-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylpyrrolidine-2,5-dione?

3-[2-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylpyrrolidine-2,5-dione has a molecular weight of 549.67 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 5160766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).