N-[5-[1-cyano-2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide

C24H18FN5OS — CID 3780090

About N-[5-[1-cyano-2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide

N-[5-[1-cyano-2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 3780090) has the molecular formula C24H18FN5OS and a molecular weight of 443.51 g/mol. Its IUPAC name is N-[5-[1-cyano-2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-[1-cyano-2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 3780090
• Molecular Formula: C24H18FN5OS
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.12
• IUPAC Name: N-[5-[1-cyano-2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: Cc1cc(C=C(C#N)c2nnc(NC(=O)c3ccccc3)s2)c(C)n1-c1ccc(F)cc1
• InChI: InChI=1S/C24H18FN5OS/c1-15-12-18(16(2)30(15)21-10-8-20(25)9-11-21)13-19(14-26)23-28-29-24(32-23)27-22(31)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,27,29,31)
• InChIKey: OWHSTRDODGULAJ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-cyano-2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of N-[5-[1-cyano-2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 3780090) is N-[5-[1-cyano-2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for N-[5-[1-cyano-2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for N-[5-[1-cyano-2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1cc(C=C(C#N)c2nnc(NC(=O)c3ccccc3)s2)c(C)n1-c1ccc(F)cc1.

What is the InChIKey of N-[5-[1-cyano-2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is OWHSTRDODGULAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5OS/c1-15-12-18(16(2)30(15)21-10-8-20(25)9-11-21)13-19(14-26)23-28-29-24(32-23)27-22(31)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,27,29,31).

What are the key properties of N-[5-[1-cyano-2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?

N-[5-[1-cyano-2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 443.51 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-cyano-2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 3780090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).