5-[(3S)-1-[(5-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C22H21ClFN5O2S — CID 92879633

About 5-[(3S)-1-[(5-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[(3S)-1-[(5-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92879633) has the molecular formula C22H21ClFN5O2S and a molecular weight of 473.96 g/mol. Its IUPAC name is 5-[(3S)-1-[(5-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3S)-1-[(5-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 92879633
• Molecular Formula: C22H21ClFN5O2S
• Molecular Weight: 473.96 g/mol
• Exact Mass: 473.11
• IUPAC Name: 5-[(3S)-1-[(5-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1ccc(Cl)cc1NC(=O)N1CCC[C@H](c2nnc(C(=O)Nc3cccc(F)c3)s2)C1
• InChI: InChI=1S/C22H21ClFN5O2S/c1-13-7-8-15(23)10-18(13)26-22(31)29-9-3-4-14(12-29)20-27-28-21(32-20)19(30)25-17-6-2-5-16(24)11-17/h2,5-8,10-11,14H,3-4,9,12H2,1H3,(H,25,30)(H,26,31)/t14-/m0/s1
• InChIKey: XBMHZZNSUZQLFW-AWEZNQCLSA-N
• XLogP: 5.30
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.96
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[(3S)-1-[(5-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 92879633) is 5-[(3S)-1-[(5-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for 5-[(3S)-1-[(5-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(Cl)cc1NC(=O)N1CCC[C@H](c2nnc(C(=O)Nc3cccc(F)c3)s2)C1.

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

The InChIKey is XBMHZZNSUZQLFW-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21ClFN5O2S/c1-13-7-8-15(23)10-18(13)26-22(31)29-9-3-4-14(12-29)20-27-28-21(32-20)19(30)25-17-6-2-5-16(24)11-17/h2,5-8,10-11,14H,3-4,9,12H2,1H3,(H,25,30)(H,26,31)/t14-/m0/s1.

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

5-[(3S)-1-[(5-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 473.96 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-1-[(5-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92879633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).