2-[[5-[(3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

C20H24N6O2S2 — CID 21166144

About 2-[[5-[(3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

2-[[5-[(3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 21166144) has the molecular formula C20H24N6O2S2 and a molecular weight of 444.59 g/mol. Its IUPAC name is 2-[[5-[(3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 21166144
• Molecular Formula: C20H24N6O2S2
• Molecular Weight: 444.59 g/mol
• Exact Mass: 444.14
• IUPAC Name: 2-[[5-[(3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: C=CCn1c(COc2cc(C)cc(C)c2)nnc1SCC(=O)Nc1nnc(CC)s1
• InChI: InChI=1S/C20H24N6O2S2/c1-5-7-26-16(11-28-15-9-13(3)8-14(4)10-15)22-25-20(26)29-12-17(27)21-19-24-23-18(6-2)30-19/h5,8-10H,1,6-7,11-12H2,2-4H3,(H,21,24,27)
• InChIKey: KUKASJKXDMVBQR-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.59
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?

The IUPAC name of 2-[[5-[(3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (CID 21166144) is 2-[[5-[(3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.

What is the SMILES notation for 2-[[5-[(3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?

The canonical SMILES for 2-[[5-[(3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is C=CCn1c(COc2cc(C)cc(C)c2)nnc1SCC(=O)Nc1nnc(CC)s1.

What is the InChIKey of 2-[[5-[(3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?

The InChIKey is KUKASJKXDMVBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S2/c1-5-7-26-16(11-28-15-9-13(3)8-14(4)10-15)22-25-20(26)29-12-17(27)21-19-24-23-18(6-2)30-19/h5,8-10H,1,6-7,11-12H2,2-4H3,(H,21,24,27).

What are the key properties of 2-[[5-[(3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?

2-[[5-[(3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 444.59 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 21166144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).