[(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone

C23H18Cl2N4O3 — CID 90422605

About [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone

[(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone (PubChem CID 90422605) has the molecular formula C23H18Cl2N4O3 and a molecular weight of 469.33 g/mol. Its IUPAC name is [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
• PubChem CID: 90422605
• Molecular Formula: C23H18Cl2N4O3
• Molecular Weight: 469.33 g/mol
• Exact Mass: 468.08
• IUPAC Name: [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
• SMILES: Cc1onc(-c2ccccc2Cl)c1C(=O)N1CC[C@H]1c1nc(-c2cccc(Cl)c2C)no1
• InChI: InChI=1S/C23H18Cl2N4O3/c1-12-14(7-5-9-16(12)24)21-26-22(32-28-21)18-10-11-29(18)23(30)19-13(2)31-27-20(19)15-6-3-4-8-17(15)25/h3-9,18H,10-11H2,1-2H3/t18-/m0/s1
• InChIKey: PAGBJZJVDMBYEH-SFHVURJKSA-N
• XLogP: 5.90
• TPSA: 85.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.33
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?

The IUPAC name of [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone (CID 90422605) is [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone.

What is the SMILES notation for [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?

The canonical SMILES for [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone is Cc1onc(-c2ccccc2Cl)c1C(=O)N1CC[C@H]1c1nc(-c2cccc(Cl)c2C)no1.

What is the InChIKey of [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?

The InChIKey is PAGBJZJVDMBYEH-SFHVURJKSA-N. The full InChI is InChI=1S/C23H18Cl2N4O3/c1-12-14(7-5-9-16(12)24)21-26-22(32-28-21)18-10-11-29(18)23(30)19-13(2)31-27-20(19)15-6-3-4-8-17(15)25/h3-9,18H,10-11H2,1-2H3/t18-/m0/s1.

What are the key properties of [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?

[(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone has a molecular weight of 469.33 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 90422605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).