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

C23H22FN5OS2 — CID 46593714

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

N-[(4-fluorophenyl)methyl]-5-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46593714) has the molecular formula C23H22FN5OS2 and a molecular weight of 467.60 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-5-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46593714
• Molecular Formula: C23H22FN5OS2
• Molecular Weight: 467.60 g/mol
• Exact Mass: 467.12
• IUPAC Name: N-[(4-fluorophenyl)methyl]-5-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: CC(C)c1ccccc1-n1ccnc1SCc1nnc(C(=O)NCc2ccc(F)cc2)s1
• InChI: InChI=1S/C23H22FN5OS2/c1-15(2)18-5-3-4-6-19(18)29-12-11-25-23(29)31-14-20-27-28-22(32-20)21(30)26-13-16-7-9-17(24)10-8-16/h3-12,15H,13-14H2,1-2H3,(H,26,30)
• InChIKey: WEFGEGQRPHMEOQ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.60
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 46593714) is N-[(4-fluorophenyl)methyl]-5-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is CC(C)c1ccccc1-n1ccnc1SCc1nnc(C(=O)NCc2ccc(F)cc2)s1.

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

The InChIKey is WEFGEGQRPHMEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5OS2/c1-15(2)18-5-3-4-6-19(18)29-12-11-25-23(29)31-14-20-27-28-22(32-20)21(30)26-13-16-7-9-17(24)10-8-16/h3-12,15H,13-14H2,1-2H3,(H,26,30).

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

N-[(4-fluorophenyl)methyl]-5-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 467.60 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-5-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46593714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).