N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide

C15H13N5O5S2 — CID 46390596

About N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide

N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide (PubChem CID 46390596) has the molecular formula C15H13N5O5S2 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide
• PubChem CID: 46390596
• Molecular Formula: C15H13N5O5S2
• Molecular Weight: 407.43 g/mol
• Exact Mass: 407.04
• IUPAC Name: N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1nnc(SCc2nnc(-c3ccc4c(c3)OCO4)o2)s1
• InChI: InChI=1S/C15H13N5O5S2/c1-22-5-11(21)16-14-19-20-15(27-14)26-6-12-17-18-13(25-12)8-2-3-9-10(4-8)24-7-23-9/h2-4H,5-7H2,1H3,(H,16,19,21)
• InChIKey: CTVXHNNXZPEOGI-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 121.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.43
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide?

The IUPAC name of N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide (CID 46390596) is N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide.

What is the SMILES notation for N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide?

The canonical SMILES for N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide is COCC(=O)Nc1nnc(SCc2nnc(-c3ccc4c(c3)OCO4)o2)s1.

What is the InChIKey of N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide?

The InChIKey is CTVXHNNXZPEOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O5S2/c1-22-5-11(21)16-14-19-20-15(27-14)26-6-12-17-18-13(25-12)8-2-3-9-10(4-8)24-7-23-9/h2-4H,5-7H2,1H3,(H,16,19,21).

What are the key properties of N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide?

N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide has a molecular weight of 407.43 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide is sourced from PubChem (CID 46390596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).