5-[(3R)-1-(4-ethoxybenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C23H23FN4O3S — CID 94088352

About 5-[(3R)-1-(4-ethoxybenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[(3R)-1-(4-ethoxybenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 94088352) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is 5-[(3R)-1-(4-ethoxybenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R)-1-(4-ethoxybenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 94088352
• Molecular Formula: C23H23FN4O3S
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.15
• IUPAC Name: 5-[(3R)-1-(4-ethoxybenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: CCOc1ccc(C(=O)N2CCC[C@@H](c3nnc(C(=O)Nc4ccc(F)cc4)s3)C2)cc1
• InChI: InChI=1S/C23H23FN4O3S/c1-2-31-19-11-5-15(6-12-19)23(30)28-13-3-4-16(14-28)21-26-27-22(32-21)20(29)25-18-9-7-17(24)8-10-18/h5-12,16H,2-4,13-14H2,1H3,(H,25,29)/t16-/m1/s1
• InChIKey: KNRIMZJREFOHOS-MRXNPFEDSA-N
• XLogP: 4.35
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1-(4-ethoxybenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[(3R)-1-(4-ethoxybenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 94088352) is 5-[(3R)-1-(4-ethoxybenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[(3R)-1-(4-ethoxybenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[(3R)-1-(4-ethoxybenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is CCOc1ccc(C(=O)N2CCC[C@@H](c3nnc(C(=O)Nc4ccc(F)cc4)s3)C2)cc1.

What is the InChIKey of 5-[(3R)-1-(4-ethoxybenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is KNRIMZJREFOHOS-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c1-2-31-19-11-5-15(6-12-19)23(30)28-13-3-4-16(14-28)21-26-27-22(32-21)20(29)25-18-9-7-17(24)8-10-18/h5-12,16H,2-4,13-14H2,1H3,(H,25,29)/t16-/m1/s1.

What are the key properties of 5-[(3R)-1-(4-ethoxybenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

5-[(3R)-1-(4-ethoxybenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-1-(4-ethoxybenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 94088352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).