1-tert-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

C14H22N4O3S2 — CID 6472199

About 1-tert-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

1-tert-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 6472199) has the molecular formula C14H22N4O3S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-tert-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 6472199
• Molecular Formula: C14H22N4O3S2
• Molecular Weight: 358.49 g/mol
• Exact Mass: 358.11
• IUPAC Name: 1-tert-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
• SMILES: COCCSc1nnc(NC(=O)C2CC(=O)N(C(C)(C)C)C2)s1
• InChI: InChI=1S/C14H22N4O3S2/c1-14(2,3)18-8-9(7-10(18)19)11(20)15-12-16-17-13(23-12)22-6-5-21-4/h9H,5-8H2,1-4H3,(H,15,16,20)
• InChIKey: CSPPXYJUSHVWGV-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.49
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of 1-tert-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 6472199) is 1-tert-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for 1-tert-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for 1-tert-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is COCCSc1nnc(NC(=O)C2CC(=O)N(C(C)(C)C)C2)s1.

What is the InChIKey of 1-tert-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is CSPPXYJUSHVWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S2/c1-14(2,3)18-8-9(7-10(18)19)11(20)15-12-16-17-13(23-12)22-6-5-21-4/h9H,5-8H2,1-4H3,(H,15,16,20).

What are the key properties of 1-tert-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?

1-tert-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 358.49 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 6472199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).