N-(4-fluorophenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide

C17H17FN6O3S — CID 46319944

About N-(4-fluorophenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide

N-(4-fluorophenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46319944) has the molecular formula C17H17FN6O3S and a molecular weight of 404.43 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46319944
• Molecular Formula: C17H17FN6O3S
• Molecular Weight: 404.43 g/mol
• Exact Mass: 404.11
• IUPAC Name: N-(4-fluorophenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1[nH]ncc1CNC(=O)COCc1nnc(C(=O)Nc2ccc(F)cc2)s1
• InChI: InChI=1S/C17H17FN6O3S/c1-10-11(7-20-22-10)6-19-14(25)8-27-9-15-23-24-17(28-15)16(26)21-13-4-2-12(18)3-5-13/h2-5,7H,6,8-9H2,1H3,(H,19,25)(H,20,22)(H,21,26)
• InChIKey: HDCVATDLFBYZSI-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 121.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.43
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-(4-fluorophenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 46319944) is N-(4-fluorophenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-(4-fluorophenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-(4-fluorophenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide is Cc1[nH]ncc1CNC(=O)COCc1nnc(C(=O)Nc2ccc(F)cc2)s1.

What is the InChIKey of N-(4-fluorophenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is HDCVATDLFBYZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O3S/c1-10-11(7-20-22-10)6-19-14(25)8-27-9-15-23-24-17(28-15)16(26)21-13-4-2-12(18)3-5-13/h2-5,7H,6,8-9H2,1H3,(H,19,25)(H,20,22)(H,21,26).

What are the key properties of N-(4-fluorophenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide?

N-(4-fluorophenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 1.79, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46319944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).