3-fluoro-N-[5-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

C19H14FN5O2S2 — CID 46390556

About 3-fluoro-N-[5-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

3-fluoro-N-[5-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 46390556) has the molecular formula C19H14FN5O2S2 and a molecular weight of 427.49 g/mol. Its IUPAC name is 3-fluoro-N-[5-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[5-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 46390556
• Molecular Formula: C19H14FN5O2S2
• Molecular Weight: 427.49 g/mol
• Exact Mass: 427.06
• IUPAC Name: 3-fluoro-N-[5-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: Cc1ccccc1-c1nnc(CSc2nnc(NC(=O)c3cccc(F)c3)s2)o1
• InChI: InChI=1S/C19H14FN5O2S2/c1-11-5-2-3-8-14(11)17-23-22-15(27-17)10-28-19-25-24-18(29-19)21-16(26)12-6-4-7-13(20)9-12/h2-9H,10H2,1H3,(H,21,24,26)
• InChIKey: VEILKSAILOVRDW-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 93.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.49
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[5-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 3-fluoro-N-[5-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 46390556) is 3-fluoro-N-[5-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 3-fluoro-N-[5-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 3-fluoro-N-[5-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccccc1-c1nnc(CSc2nnc(NC(=O)c3cccc(F)c3)s2)o1.

What is the InChIKey of 3-fluoro-N-[5-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is VEILKSAILOVRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O2S2/c1-11-5-2-3-8-14(11)17-23-22-15(27-17)10-28-19-25-24-18(29-19)21-16(26)12-6-4-7-13(20)9-12/h2-9H,10H2,1H3,(H,21,24,26).

What are the key properties of 3-fluoro-N-[5-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

3-fluoro-N-[5-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 427.49 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[5-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 46390556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).