1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone

C21H23ClN4O2 — CID 124940588

About 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone

1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone (PubChem CID 124940588) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
• PubChem CID: 124940588
• Molecular Formula: C21H23ClN4O2
• Molecular Weight: 398.89 g/mol
• Exact Mass: 398.15
• IUPAC Name: 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
• SMILES: Cc1cnn(CC(=O)N2CCC[C@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)c1
• InChI: InChI=1S/C21H23ClN4O2/c1-15-10-24-26(12-15)14-20(27)25-8-2-3-17(13-25)21-23-11-19(28-21)9-16-4-6-18(22)7-5-16/h4-7,10-12,17H,2-3,8-9,13-14H2,1H3/t17-/m0/s1
• InChIKey: AHGYCSZBJNECCX-KRWDZBQOSA-N
• XLogP: 3.83
• TPSA: 64.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.89
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?

The IUPAC name of 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone (CID 124940588) is 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone.

What is the SMILES notation for 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?

The canonical SMILES for 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone is Cc1cnn(CC(=O)N2CCC[C@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)c1.

What is the InChIKey of 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?

The InChIKey is AHGYCSZBJNECCX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-15-10-24-26(12-15)14-20(27)25-8-2-3-17(13-25)21-23-11-19(28-21)9-16-4-6-18(22)7-5-16/h4-7,10-12,17H,2-3,8-9,13-14H2,1H3/t17-/m0/s1.

What are the key properties of 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?

1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone has a molecular weight of 398.89 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 124940588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).