1-[(2-chloro-6-fluorophenyl)methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C22H22ClFN4OS — CID 100684267

About 1-[(2-chloro-6-fluorophenyl)methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

1-[(2-chloro-6-fluorophenyl)methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 100684267) has the molecular formula C22H22ClFN4OS and a molecular weight of 444.96 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-chloro-6-fluorophenyl)methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
• PubChem CID: 100684267
• Molecular Formula: C22H22ClFN4OS
• Molecular Weight: 444.96 g/mol
• Exact Mass: 444.12
• IUPAC Name: 1-[(2-chloro-6-fluorophenyl)methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
• SMILES: Cc1ccc(-c2nnc(NC(=O)C3CCN(Cc4c(F)cccc4Cl)CC3)s2)cc1
• InChI: InChI=1S/C22H22ClFN4OS/c1-14-5-7-16(8-6-14)21-26-27-22(30-21)25-20(29)15-9-11-28(12-10-15)13-17-18(23)3-2-4-19(17)24/h2-8,15H,9-13H2,1H3,(H,25,27,29)
• InChIKey: PHJSLTFGUOEECV-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.96
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 100684267) is 1-[(2-chloro-6-fluorophenyl)methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is Cc1ccc(-c2nnc(NC(=O)C3CCN(Cc4c(F)cccc4Cl)CC3)s2)cc1.

What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

The InChIKey is PHJSLTFGUOEECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4OS/c1-14-5-7-16(8-6-14)21-26-27-22(30-21)25-20(29)15-9-11-28(12-10-15)13-17-18(23)3-2-4-19(17)24/h2-8,15H,9-13H2,1H3,(H,25,27,29).

What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

1-[(2-chloro-6-fluorophenyl)methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 444.96 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chloro-6-fluorophenyl)methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 100684267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).