1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one

C25H24N4O4S — CID 41135392

About 1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one

1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one (PubChem CID 41135392) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is 1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one
• PubChem CID: 41135392
• Molecular Formula: C25H24N4O4S
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.15
• IUPAC Name: 1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one
• SMILES: C=CCn1c(SCC(=O)c2ccc(N3CCCC3=O)cc2)nnc1[C@@H]1COc2ccccc2O1
• InChI: InChI=1S/C25H24N4O4S/c1-2-13-29-24(22-15-32-20-6-3-4-7-21(20)33-22)26-27-25(29)34-16-19(30)17-9-11-18(12-10-17)28-14-5-8-23(28)31/h2-4,6-7,9-12,22H,1,5,8,13-16H2/t22-/m0/s1
• InChIKey: UXOUUJUHVKLFMW-QFIPXVFZSA-N
• XLogP: 4.08
• TPSA: 86.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one?

The IUPAC name of 1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one (CID 41135392) is 1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one?

The canonical SMILES for 1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one is C=CCn1c(SCC(=O)c2ccc(N3CCCC3=O)cc2)nnc1[C@@H]1COc2ccccc2O1.

What is the InChIKey of 1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one?

The InChIKey is UXOUUJUHVKLFMW-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-2-13-29-24(22-15-32-20-6-3-4-7-21(20)33-22)26-27-25(29)34-16-19(30)17-9-11-18(12-10-17)28-14-5-8-23(28)31/h2-4,6-7,9-12,22H,1,5,8,13-16H2/t22-/m0/s1.

What are the key properties of 1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one?

1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one has a molecular weight of 476.56 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 41135392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).