1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-fluorophenyl)piperidine-4-carboxamide

C20H22FN5OS — CID 20889474

About 1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-fluorophenyl)piperidine-4-carboxamide

1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-fluorophenyl)piperidine-4-carboxamide (PubChem CID 20889474) has the molecular formula C20H22FN5OS and a molecular weight of 399.50 g/mol. Its IUPAC name is 1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-fluorophenyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-fluorophenyl)piperidine-4-carboxamide
• PubChem CID: 20889474
• Molecular Formula: C20H22FN5OS
• Molecular Weight: 399.50 g/mol
• Exact Mass: 399.15
• IUPAC Name: 1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-fluorophenyl)piperidine-4-carboxamide
• SMILES: Cc1ccc(C)n1-c1nnc(N2CCC(C(=O)Nc3cccc(F)c3)CC2)s1
• InChI: InChI=1S/C20H22FN5OS/c1-13-6-7-14(2)26(13)20-24-23-19(28-20)25-10-8-15(9-11-25)18(27)22-17-5-3-4-16(21)12-17/h3-7,12,15H,8-11H2,1-2H3,(H,22,27)
• InChIKey: XOGQWBZDGSXRPL-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.50
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-fluorophenyl)piperidine-4-carboxamide (CID 20889474) is 1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-fluorophenyl)piperidine-4-carboxamide.

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

The canonical SMILES for 1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-fluorophenyl)piperidine-4-carboxamide is Cc1ccc(C)n1-c1nnc(N2CCC(C(=O)Nc3cccc(F)c3)CC2)s1.

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

The InChIKey is XOGQWBZDGSXRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5OS/c1-13-6-7-14(2)26(13)20-24-23-19(28-20)25-10-8-15(9-11-25)18(27)22-17-5-3-4-16(21)12-17/h3-7,12,15H,8-11H2,1-2H3,(H,22,27).

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

1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-fluorophenyl)piperidine-4-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-fluorophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 20889474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).