5-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C21H16F2N4O4S — CID 53072350

About 5-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53072350) has the molecular formula C21H16F2N4O4S and a molecular weight of 458.45 g/mol. Its IUPAC name is 5-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 53072350
• Molecular Formula: C21H16F2N4O4S
• Molecular Weight: 458.45 g/mol
• Exact Mass: 458.09
• IUPAC Name: 5-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: O=C(Nc1ccc(F)cc1F)c1nnc(C2CCCN2C(=O)c2ccc3c(c2)OCO3)s1
• InChI: InChI=1S/C21H16F2N4O4S/c22-12-4-5-14(13(23)9-12)24-18(28)20-26-25-19(32-20)15-2-1-7-27(15)21(29)11-3-6-16-17(8-11)31-10-30-16/h3-6,8-9,15H,1-2,7,10H2,(H,24,28)
• InChIKey: KUUVMRYVDPLFHR-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.45
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 53072350) is 5-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for 5-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc(F)cc1F)c1nnc(C2CCCN2C(=O)c2ccc3c(c2)OCO3)s1.

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

The InChIKey is KUUVMRYVDPLFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O4S/c22-12-4-5-14(13(23)9-12)24-18(28)20-26-25-19(32-20)15-2-1-7-27(15)21(29)11-3-6-16-17(8-11)31-10-30-16/h3-6,8-9,15H,1-2,7,10H2,(H,24,28).

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

5-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 458.45 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53072350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).