(2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide

C26H24N4O3S — CID 41291816

About (2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide

(2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide (PubChem CID 41291816) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is (2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
• PubChem CID: 41291816
• Molecular Formula: C26H24N4O3S
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.16
• IUPAC Name: (2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
• SMILES: C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3ccccc3c2)nnc1[C@H]1COc2ccccc2O1
• InChI: InChI=1S/C26H24N4O3S/c1-3-14-30-24(23-16-32-21-10-6-7-11-22(21)33-23)28-29-26(30)34-17(2)25(31)27-20-13-12-18-8-4-5-9-19(18)15-20/h3-13,15,17,23H,1,14,16H2,2H3,(H,27,31)/t17-,23+/m0/s1
• InChIKey: LFCBPPPYCUAZBW-GAJHUEQPSA-N
• XLogP: 5.25
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide?

The IUPAC name of (2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide (CID 41291816) is (2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide.

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

The canonical SMILES for (2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide is C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3ccccc3c2)nnc1[C@H]1COc2ccccc2O1.

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

The InChIKey is LFCBPPPYCUAZBW-GAJHUEQPSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-3-14-30-24(23-16-32-21-10-6-7-11-22(21)33-23)28-29-26(30)34-17(2)25(31)27-20-13-12-18-8-4-5-9-19(18)15-20/h3-13,15,17,23H,1,14,16H2,2H3,(H,27,31)/t17-,23+/m0/s1.

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

(2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide has a molecular weight of 472.57 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide is sourced from PubChem (CID 41291816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).