2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide

C19H23N3O5S — CID 40874100

About 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide

2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide (PubChem CID 40874100) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
• PubChem CID: 40874100
• Molecular Formula: C19H23N3O5S
• Molecular Weight: 405.48 g/mol
• Exact Mass: 405.14
• IUPAC Name: 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
• SMILES: O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)NCCN1C(=O)CSC1=O
• InChI: InChI=1S/C19H23N3O5S/c23-17(20-5-7-22-18(24)12-28-19(22)25)11-21-6-1-2-14(21)13-3-4-15-16(10-13)27-9-8-26-15/h3-4,10,14H,1-2,5-9,11-12H2,(H,20,23)/t14-/m1/s1
• InChIKey: GIKHGHQJGJQXMS-CQSZACIVSA-N
• XLogP: 1.41
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.48
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?

The IUPAC name of 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide (CID 40874100) is 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide.

What is the SMILES notation for 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?

The canonical SMILES for 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide is O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)NCCN1C(=O)CSC1=O.

What is the InChIKey of 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?

The InChIKey is GIKHGHQJGJQXMS-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23N3O5S/c23-17(20-5-7-22-18(24)12-28-19(22)25)11-21-6-1-2-14(21)13-3-4-15-16(10-13)27-9-8-26-15/h3-4,10,14H,1-2,5-9,11-12H2,(H,20,23)/t14-/m1/s1.

What are the key properties of 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?

2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide has a molecular weight of 405.48 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide is sourced from PubChem (CID 40874100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).