N-(4-fluorophenyl)-5-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]-1,3,4-thiadiazole-2-carboxamide

C22H23FN4O2S — CID 46354630

About N-(4-fluorophenyl)-5-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]-1,3,4-thiadiazole-2-carboxamide

N-(4-fluorophenyl)-5-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46354630) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-5-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46354630
• Molecular Formula: C22H23FN4O2S
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.15
• IUPAC Name: N-(4-fluorophenyl)-5-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: CC(CCc1ccccc1)NC(=O)CCc1nnc(C(=O)Nc2ccc(F)cc2)s1
• InChI: InChI=1S/C22H23FN4O2S/c1-15(7-8-16-5-3-2-4-6-16)24-19(28)13-14-20-26-27-22(30-20)21(29)25-18-11-9-17(23)10-12-18/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,24,28)(H,25,29)
• InChIKey: SXEPPGUHVBQPKH-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-(4-fluorophenyl)-5-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]-1,3,4-thiadiazole-2-carboxamide (CID 46354630) is N-(4-fluorophenyl)-5-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-(4-fluorophenyl)-5-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-(4-fluorophenyl)-5-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]-1,3,4-thiadiazole-2-carboxamide is CC(CCc1ccccc1)NC(=O)CCc1nnc(C(=O)Nc2ccc(F)cc2)s1.

What is the InChIKey of N-(4-fluorophenyl)-5-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is SXEPPGUHVBQPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-15(7-8-16-5-3-2-4-6-16)24-19(28)13-14-20-26-27-22(30-20)21(29)25-18-11-9-17(23)10-12-18/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,24,28)(H,25,29).

What are the key properties of N-(4-fluorophenyl)-5-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]-1,3,4-thiadiazole-2-carboxamide?

N-(4-fluorophenyl)-5-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-5-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46354630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).