[(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone

C23H21ClN6O4 — CID 86269345

About [(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone

[(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 86269345) has the molecular formula C23H21ClN6O4 and a molecular weight of 480.91 g/mol. Its IUPAC name is [(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 86269345
• Molecular Formula: C23H21ClN6O4
• Molecular Weight: 480.91 g/mol
• Exact Mass: 480.13
• IUPAC Name: [(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone
• SMILES: COc1cc(C(=O)N2CC[C@H]2c2noc(-c3cccc(Cl)c3OC)n2)c(-n2nccn2)cc1C
• InChI: InChI=1S/C23H21ClN6O4/c1-13-11-18(30-25-8-9-26-30)15(12-19(13)32-2)23(31)29-10-7-17(29)21-27-22(34-28-21)14-5-4-6-16(24)20(14)33-3/h4-6,8-9,11-12,17H,7,10H2,1-3H3/t17-/m0/s1
• InChIKey: JTRBZPNNQMWVFP-KRWDZBQOSA-N
• XLogP: 3.88
• TPSA: 108.40 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.91
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone (CID 86269345) is [(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone is COc1cc(C(=O)N2CC[C@H]2c2noc(-c3cccc(Cl)c3OC)n2)c(-n2nccn2)cc1C.

What is the InChIKey of [(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone?

The InChIKey is JTRBZPNNQMWVFP-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21ClN6O4/c1-13-11-18(30-25-8-9-26-30)15(12-19(13)32-2)23(31)29-10-7-17(29)21-27-22(34-28-21)14-5-4-6-16(24)20(14)33-3/h4-6,8-9,11-12,17H,7,10H2,1-3H3/t17-/m0/s1.

What are the key properties of [(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone?

[(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 480.91 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 86269345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).