N-(3-fluorophenyl)-5-[[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide

C21H21FN6O3S — CID 50777405

About N-(3-fluorophenyl)-5-[[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide

N-(3-fluorophenyl)-5-[[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50777405) has the molecular formula C21H21FN6O3S and a molecular weight of 456.50 g/mol. Its IUPAC name is N-(3-fluorophenyl)-5-[[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-5-[[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 50777405
• Molecular Formula: C21H21FN6O3S
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.14
• IUPAC Name: N-(3-fluorophenyl)-5-[[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: O=C(Nc1cccc(F)c1)c1nnc(COCC(=O)N2CCN(c3ccccn3)CC2)s1
• InChI: InChI=1S/C21H21FN6O3S/c22-15-4-3-5-16(12-15)24-20(30)21-26-25-18(32-21)13-31-14-19(29)28-10-8-27(9-11-28)17-6-1-2-7-23-17/h1-7,12H,8-11,13-14H2,(H,24,30)
• InChIKey: VPVBREJJRMNKHE-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-5-[[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-(3-fluorophenyl)-5-[[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 50777405) is N-(3-fluorophenyl)-5-[[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-(3-fluorophenyl)-5-[[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-(3-fluorophenyl)-5-[[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1cccc(F)c1)c1nnc(COCC(=O)N2CCN(c3ccccn3)CC2)s1.

What is the InChIKey of N-(3-fluorophenyl)-5-[[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is VPVBREJJRMNKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3S/c22-15-4-3-5-16(12-15)24-20(30)21-26-25-18(32-21)13-31-14-19(29)28-10-8-27(9-11-28)17-6-1-2-7-23-17/h1-7,12H,8-11,13-14H2,(H,24,30).

What are the key properties of N-(3-fluorophenyl)-5-[[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide?

N-(3-fluorophenyl)-5-[[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 456.50 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-5-[[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50777405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).