2-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C18H29N7O3S2 — CID 121118141

About 2-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 121118141) has the molecular formula C18H29N7O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 2-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 121118141
• Molecular Formula: C18H29N7O3S2
• Molecular Weight: 455.61 g/mol
• Exact Mass: 455.18
• IUPAC Name: 2-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: CCSc1nnc(NC(=O)CN2CCC(c3nn(CCOC)c(=O)n3CC)CC2)s1
• InChI: InChI=1S/C18H29N7O3S2/c1-4-24-15(22-25(18(24)27)10-11-28-3)13-6-8-23(9-7-13)12-14(26)19-16-20-21-17(30-16)29-5-2/h13H,4-12H2,1-3H3,(H,19,20,26)
• InChIKey: UFPIZQIHZZUJGQ-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 107.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.61
LogP ≤ 5	1.49
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 2-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The IUPAC name of 2-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 121118141) is 2-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

What is the SMILES notation for 2-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The canonical SMILES for 2-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCSc1nnc(NC(=O)CN2CCC(c3nn(CCOC)c(=O)n3CC)CC2)s1.

What is the InChIKey of 2-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The InChIKey is UFPIZQIHZZUJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O3S2/c1-4-24-15(22-25(18(24)27)10-11-28-3)13-6-8-23(9-7-13)12-14(26)19-16-20-21-17(30-16)29-5-2/h13H,4-12H2,1-3H3,(H,19,20,26).

What are the key properties of 2-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

2-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 455.61 g/mol, XLogP of 1.49, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 121118141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).