5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

C22H20F2N4O2S — CID 94088520

About 5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 94088520) has the molecular formula C22H20F2N4O2S and a molecular weight of 442.49 g/mol. Its IUPAC name is 5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 94088520
• Molecular Formula: C22H20F2N4O2S
• Molecular Weight: 442.49 g/mol
• Exact Mass: 442.13
• IUPAC Name: 5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1ccc(NC(=O)c2nnc([C@H]3CCCN(C(=O)c4c(F)cccc4F)C3)s2)cc1
• InChI: InChI=1S/C22H20F2N4O2S/c1-13-7-9-15(10-8-13)25-19(29)21-27-26-20(31-21)14-4-3-11-28(12-14)22(30)18-16(23)5-2-6-17(18)24/h2,5-10,14H,3-4,11-12H2,1H3,(H,25,29)/t14-/m0/s1
• InChIKey: RBOYILCLLPBCRR-AWEZNQCLSA-N
• XLogP: 4.40
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.49
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 94088520) is 5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)c2nnc([C@H]3CCCN(C(=O)c4c(F)cccc4F)C3)s2)cc1.

What is the InChIKey of 5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is RBOYILCLLPBCRR-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20F2N4O2S/c1-13-7-9-15(10-8-13)25-19(29)21-27-26-20(31-21)14-4-3-11-28(12-14)22(30)18-16(23)5-2-6-17(18)24/h2,5-10,14H,3-4,11-12H2,1H3,(H,25,29)/t14-/m0/s1.

What are the key properties of 5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?

5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 442.49 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 94088520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).