2-[[2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide

C23H22FN5O4S — CID 31403392

About 2-[[2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide

2-[[2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide (PubChem CID 31403392) has the molecular formula C23H22FN5O4S and a molecular weight of 483.53 g/mol. Its IUPAC name is 2-[[2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide
• PubChem CID: 31403392
• Molecular Formula: C23H22FN5O4S
• Molecular Weight: 483.53 g/mol
• Exact Mass: 483.14
• IUPAC Name: 2-[[2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)NCC(=O)Nc2ccc(F)cc2)nnc1[C@H]1COc2ccccc2O1
• InChI: InChI=1S/C23H22FN5O4S/c1-2-11-29-22(19-13-32-17-5-3-4-6-18(17)33-19)27-28-23(29)34-14-21(31)25-12-20(30)26-16-9-7-15(24)8-10-16/h2-10,19H,1,11-14H2,(H,25,31)(H,26,30)/t19-/m1/s1
• InChIKey: ANSWONNSQFZUSN-LJQANCHMSA-N
• XLogP: 2.96
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.53
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
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 2-[[2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[[2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide (CID 31403392) is 2-[[2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[[2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[[2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide is C=CCn1c(SCC(=O)NCC(=O)Nc2ccc(F)cc2)nnc1[C@H]1COc2ccccc2O1.

What is the InChIKey of 2-[[2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide?

The InChIKey is ANSWONNSQFZUSN-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22FN5O4S/c1-2-11-29-22(19-13-32-17-5-3-4-6-18(17)33-19)27-28-23(29)34-14-21(31)25-12-20(30)26-16-9-7-15(24)8-10-16/h2-10,19H,1,11-14H2,(H,25,31)(H,26,30)/t19-/m1/s1.

What are the key properties of 2-[[2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide?

2-[[2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide has a molecular weight of 483.53 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 31403392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).