1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone

C24H27ClN4O2 — CID 124972831

About 1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone

1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone (PubChem CID 124972831) has the molecular formula C24H27ClN4O2 and a molecular weight of 438.96 g/mol. Its IUPAC name is 1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• PubChem CID: 124972831
• Molecular Formula: C24H27ClN4O2
• Molecular Weight: 438.96 g/mol
• Exact Mass: 438.18
• IUPAC Name: 1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• SMILES: CN(CC(=O)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1)Cc1cccnc1
• InChI: InChI=1S/C24H27ClN4O2/c1-28(15-19-4-2-10-26-13-19)17-23(30)29-11-3-5-20(16-29)24-27-14-22(31-24)12-18-6-8-21(25)9-7-18/h2,4,6-10,13-14,20H,3,5,11-12,15-17H2,1H3/t20-/m1/s1
• InChIKey: KGAYBOUTAPMVJE-HXUWFJFHSA-N
• XLogP: 4.15
• TPSA: 62.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.96
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone (CID 124972831) is 1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone.

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

The canonical SMILES for 1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone is CN(CC(=O)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1)Cc1cccnc1.

What is the InChIKey of 1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?

The InChIKey is KGAYBOUTAPMVJE-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H27ClN4O2/c1-28(15-19-4-2-10-26-13-19)17-23(30)29-11-3-5-20(16-29)24-27-14-22(31-24)12-18-6-8-21(25)9-7-18/h2,4,6-10,13-14,20H,3,5,11-12,15-17H2,1H3/t20-/m1/s1.

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

1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone has a molecular weight of 438.96 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone is sourced from PubChem (CID 124972831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).