2-[[5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide

C16H16N6O4S3 — CID 30012375

About 2-[[5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide

2-[[5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (PubChem CID 30012375) has the molecular formula C16H16N6O4S3 and a molecular weight of 452.54 g/mol. Its IUPAC name is 2-[[5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[[5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
• PubChem CID: 30012375
• Molecular Formula: C16H16N6O4S3
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.04
• IUPAC Name: 2-[[5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
• SMILES: CCCNC(=O)CSc1nnc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)s1
• InChI: InChI=1S/C16H16N6O4S3/c1-2-7-17-12(23)8-27-15-20-21-16(29-15)28-9-13-18-19-14(26-13)10-3-5-11(6-4-10)22(24)25/h3-6H,2,7-9H2,1H3,(H,17,23)
• InChIKey: HVSKUTRYVMTKMI-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 136.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (CID 30012375) is 2-[[5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.

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

The canonical SMILES for 2-[[5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nnc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)s1.

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

The InChIKey is HVSKUTRYVMTKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O4S3/c1-2-7-17-12(23)8-27-15-20-21-16(29-15)28-9-13-18-19-14(26-13)10-3-5-11(6-4-10)22(24)25/h3-6H,2,7-9H2,1H3,(H,17,23).

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

2-[[5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide has a molecular weight of 452.54 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 30012375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).