[(2S)-2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone

C22H25ClN4O2 — CID 124981728

About [(2S)-2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone

[(2S)-2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone (PubChem CID 124981728) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is [(2S)-2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [(2S)-2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
• PubChem CID: 124981728
• Molecular Formula: C22H25ClN4O2
• Molecular Weight: 412.92 g/mol
• Exact Mass: 412.17
• IUPAC Name: [(2S)-2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
• SMILES: CC(C)n1nccc1C(=O)N1CCCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1
• InChI: InChI=1S/C22H25ClN4O2/c1-15(2)27-20(10-11-25-27)22(28)26-12-4-3-5-19(26)21-24-14-18(29-21)13-16-6-8-17(23)9-7-16/h6-11,14-15,19H,3-5,12-13H2,1-2H3/t19-/m0/s1
• InChIKey: MSFOOSCQQTUTHX-IBGZPJMESA-N
• XLogP: 5.06
• TPSA: 64.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.92
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone (CID 124981728) is [(2S)-2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone.

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

The canonical SMILES for [(2S)-2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone is CC(C)n1nccc1C(=O)N1CCCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1.

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

The InChIKey is MSFOOSCQQTUTHX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-15(2)27-20(10-11-25-27)22(28)26-12-4-3-5-19(26)21-24-14-18(29-21)13-16-6-8-17(23)9-7-16/h6-11,14-15,19H,3-5,12-13H2,1-2H3/t19-/m0/s1.

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

[(2S)-2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone has a molecular weight of 412.92 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 124981728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).