1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide

C20H24N4O4S — CID 4282022

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 4282022) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
• PubChem CID: 4282022
• Molecular Formula: C20H24N4O4S
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.15
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
• SMILES: CCC(CC)c1nnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1
• InChI: InChI=1S/C20H24N4O4S/c1-3-12(4-2)19-22-23-20(29-19)21-18(26)13-9-17(25)24(11-13)14-5-6-15-16(10-14)28-8-7-27-15/h5-6,10,12-13H,3-4,7-9,11H2,1-2H3,(H,21,23,26)
• InChIKey: JEDGMMCWPNJHPI-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.50
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide (CID 4282022) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide is CCC(CC)c1nnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?

The InChIKey is JEDGMMCWPNJHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-3-12(4-2)19-22-23-20(29-19)21-18(26)13-9-17(25)24(11-13)14-5-6-15-16(10-14)28-8-7-27-15/h5-6,10,12-13H,3-4,7-9,11H2,1-2H3,(H,21,23,26).

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 4282022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).