5-[[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethoxy]methyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C21H22FN5O3S — CID 46320065

About 5-[[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethoxy]methyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethoxy]methyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46320065) has the molecular formula C21H22FN5O3S and a molecular weight of 443.50 g/mol. Its IUPAC name is 5-[[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethoxy]methyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethoxy]methyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46320065
• Molecular Formula: C21H22FN5O3S
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.14
• IUPAC Name: 5-[[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethoxy]methyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: CN(C)c1ccc(CNC(=O)COCc2nnc(C(=O)Nc3cccc(F)c3)s2)cc1
• InChI: InChI=1S/C21H22FN5O3S/c1-27(2)17-8-6-14(7-9-17)11-23-18(28)12-30-13-19-25-26-21(31-19)20(29)24-16-5-3-4-15(22)10-16/h3-10H,11-13H2,1-2H3,(H,23,28)(H,24,29)
• InChIKey: UWGPAYMRLNAEOJ-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethoxy]methyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46320065) is 5-[[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethoxy]methyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for 5-[[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethoxy]methyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is CN(C)c1ccc(CNC(=O)COCc2nnc(C(=O)Nc3cccc(F)c3)s2)cc1.

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

The InChIKey is UWGPAYMRLNAEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3S/c1-27(2)17-8-6-14(7-9-17)11-23-18(28)12-30-13-19-25-26-21(31-19)20(29)24-16-5-3-4-15(22)10-16/h3-10H,11-13H2,1-2H3,(H,23,28)(H,24,29).

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

5-[[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethoxy]methyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethoxy]methyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46320065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).