5-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C21H18FN5OS2 — CID 46539064

About 5-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46539064) has the molecular formula C21H18FN5OS2 and a molecular weight of 439.54 g/mol. Its IUPAC name is 5-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46539064
• Molecular Formula: C21H18FN5OS2
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.09
• IUPAC Name: 5-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1ccc(C)c(-n2ccnc2SCc2nnc(C(=O)Nc3ccc(F)cc3)s2)c1
• InChI: InChI=1S/C21H18FN5OS2/c1-13-3-4-14(2)17(11-13)27-10-9-23-21(27)29-12-18-25-26-20(30-18)19(28)24-16-7-5-15(22)6-8-16/h3-11H,12H2,1-2H3,(H,24,28)
• InChIKey: FWNQZEMOAVLOPM-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46539064) is 5-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(C)c(-n2ccnc2SCc2nnc(C(=O)Nc3ccc(F)cc3)s2)c1.

What is the InChIKey of 5-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is FWNQZEMOAVLOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5OS2/c1-13-3-4-14(2)17(11-13)27-10-9-23-21(27)29-12-18-25-26-20(30-18)19(28)24-16-7-5-15(22)6-8-16/h3-11H,12H2,1-2H3,(H,24,28).

What are the key properties of 5-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

5-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46539064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).