N-(1,3-benzodioxol-5-yl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

C21H17FN4O4S — CID 53072314

About N-(1,3-benzodioxol-5-yl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

N-(1,3-benzodioxol-5-yl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53072314) has the molecular formula C21H17FN4O4S and a molecular weight of 440.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 53072314
• Molecular Formula: C21H17FN4O4S
• Molecular Weight: 440.46 g/mol
• Exact Mass: 440.10
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: O=C(Nc1ccc2c(c1)OCO2)c1nnc(C2CCCN2C(=O)c2ccccc2F)s1
• InChI: InChI=1S/C21H17FN4O4S/c22-14-5-2-1-4-13(14)21(28)26-9-3-6-15(26)19-24-25-20(31-19)18(27)23-12-7-8-16-17(10-12)30-11-29-16/h1-2,4-5,7-8,10,15H,3,6,9,11H2,(H,23,27)
• InChIKey: DXLOGEXWPKILDB-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.46
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 53072314) is N-(1,3-benzodioxol-5-yl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1nnc(C2CCCN2C(=O)c2ccccc2F)s1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is DXLOGEXWPKILDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4S/c22-14-5-2-1-4-13(14)21(28)26-9-3-6-15(26)19-24-25-20(31-19)18(27)23-12-7-8-16-17(10-12)30-11-29-16/h1-2,4-5,7-8,10,15H,3,6,9,11H2,(H,23,27).

What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?

N-(1,3-benzodioxol-5-yl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 440.46 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53072314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).