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

C22H28ClN3O2 — CID 125006336

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

1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-piperidin-1-ylethanone (PubChem CID 125006336) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-piperidin-1-ylethanone
• PubChem CID: 125006336
• Molecular Formula: C22H28ClN3O2
• Molecular Weight: 401.94 g/mol
• Exact Mass: 401.19
• IUPAC Name: 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-piperidin-1-ylethanone
• SMILES: O=C(CN1CCCCC1)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1
• InChI: InChI=1S/C22H28ClN3O2/c23-19-8-6-17(7-9-19)13-20-14-24-22(28-20)18-5-4-12-26(15-18)21(27)16-25-10-2-1-3-11-25/h6-9,14,18H,1-5,10-13,15-16H2/t18-/m0/s1
• InChIKey: UFIQSIRQGUJWMV-SFHVURJKSA-N
• XLogP: 4.11
• TPSA: 49.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.94
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-piperidin-1-ylethanone?

The IUPAC name of 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-piperidin-1-ylethanone (CID 125006336) is 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-piperidin-1-ylethanone.

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

The canonical SMILES for 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-piperidin-1-ylethanone is O=C(CN1CCCCC1)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1.

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

The InChIKey is UFIQSIRQGUJWMV-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c23-19-8-6-17(7-9-19)13-20-14-24-22(28-20)18-5-4-12-26(15-18)21(27)16-25-10-2-1-3-11-25/h6-9,14,18H,1-5,10-13,15-16H2/t18-/m0/s1.

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

1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-piperidin-1-ylethanone has a molecular weight of 401.94 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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-piperidin-1-ylethanone is sourced from PubChem (CID 125006336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).