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

C22H22FN5O3S — CID 92879217

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

N-(4-fluorophenyl)-5-[(3S)-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92879217) has the molecular formula C22H22FN5O3S and a molecular weight of 455.52 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[(3S)-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-5-[(3S)-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 92879217
• Molecular Formula: C22H22FN5O3S
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.14
• IUPAC Name: N-(4-fluorophenyl)-5-[(3S)-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: COc1cccc(NC(=O)N2CCC[C@H](c3nnc(C(=O)Nc4ccc(F)cc4)s3)C2)c1
• InChI: InChI=1S/C22H22FN5O3S/c1-31-18-6-2-5-17(12-18)25-22(30)28-11-3-4-14(13-28)20-26-27-21(32-20)19(29)24-16-9-7-15(23)8-10-16/h2,5-10,12,14H,3-4,11,13H2,1H3,(H,24,29)(H,25,30)/t14-/m0/s1
• InChIKey: MORAIAFKCJGCPY-AWEZNQCLSA-N
• XLogP: 4.35
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.52
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(4-fluorophenyl)-5-[(3S)-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 92879217) is N-(4-fluorophenyl)-5-[(3S)-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for N-(4-fluorophenyl)-5-[(3S)-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is COc1cccc(NC(=O)N2CCC[C@H](c3nnc(C(=O)Nc4ccc(F)cc4)s3)C2)c1.

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

The InChIKey is MORAIAFKCJGCPY-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22FN5O3S/c1-31-18-6-2-5-17(12-18)25-22(30)28-11-3-4-14(13-28)20-26-27-21(32-20)19(29)24-16-9-7-15(23)8-10-16/h2,5-10,12,14H,3-4,11,13H2,1H3,(H,24,29)(H,25,30)/t14-/m0/s1.

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

N-(4-fluorophenyl)-5-[(3S)-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-5-[(3S)-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92879217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).