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

C22H18Cl2N6O4 — CID 86269346

IUPAC[(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CC[C@H]2c2noc(-c3cccc(Cl)c3OC)n2)c(-n2nccn2)cc1Cl
InChIInChI=1S/C22H18Cl2N6O4/c1-32-18-10-13(17(11-15(18)24)30-25-7-8-26-30)22(31)29-9-6-16(29)20-27-21(34-28-20)12-4-3-5-14(23)19(12)33-2/h3-5,7-8,10-11,16H,6,9H2,1-2H3/t16-/m0/s1
InChIKeyFVVNULVSBLTYIJ-INIZCTEOSA-N
MW501.33 g/mol
LogP4.23
Rot. Bonds6

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

[(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]methanone (PubChem CID 86269346) has the molecular formula C22H18Cl2N6O4 and a molecular weight of 501.33 g/mol. Its IUPAC name is [(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[4-chloro-5-methoxy-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]-[4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]methanone
PubChem CID86269346
Molecular FormulaC22H18Cl2N6O4
Molecular Weight501.33 g/mol
Exact Mass500.08
IUPAC Name[(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CC[C@H]2c2noc(-c3cccc(Cl)c3OC)n2)c(-n2nccn2)cc1Cl
InChIInChI=1S/C22H18Cl2N6O4/c1-32-18-10-13(17(11-15(18)24)30-25-7-8-26-30)22(31)29-9-6-16(29)20-27-21(34-28-20)12-4-3-5-14(23)19(12)33-2/h3-5,7-8,10-11,16H,6,9H2,1-2H3/t16-/m0/s1
InChIKeyFVVNULVSBLTYIJ-INIZCTEOSA-N
XLogP4.23
TPSA108.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.33
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

[(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
[(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 86267288
[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
CID 118355311
[(2S)-2-[5-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 86268516
[4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone
CID 86268939
[(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone
CID 86269140
[(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-chloro-4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 86269347
[(2S)-2-[5-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 117871501
[(2S)-2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 117871716
[4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 117871881
[4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
CID 117872151
[(2S)-2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 73775168

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]-[4-chloro-5-methoxy-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]-[4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]methanone (CID 86269346) is [(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[4-chloro-5-methoxy-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]-[4-chloro-5-methoxy-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]-[4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]methanone is COc1cc(C(=O)N2CC[C@H]2c2noc(-c3cccc(Cl)c3OC)n2)c(-n2nccn2)cc1Cl.
What is the InChIKey of [(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is FVVNULVSBLTYIJ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H18Cl2N6O4/c1-32-18-10-13(17(11-15(18)24)30-25-7-8-26-30)22(31)29-9-6-16(29)20-27-21(34-28-20)12-4-3-5-14(23)19(12)33-2/h3-5,7-8,10-11,16H,6,9H2,1-2H3/t16-/m0/s1.
What are the key properties of [(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]methanone?
[(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 501.33 g/mol, XLogP of 4.23, 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]-[4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 86269346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).