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

C22H20N6O2 — CID 86269940

IUPAC[(2S)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]2c2nc(-c3ccccc3C)no2)c1
InChIInChI=1S/C22H20N6O2/c1-14-7-8-18(28-23-10-11-24-28)17(13-14)22(29)27-12-9-19(27)21-25-20(26-30-21)16-6-4-3-5-15(16)2/h3-8,10-11,13,19H,9,12H2,1-2H3/t19-/m0/s1
InChIKeyRTSMIOKUBXCXSN-IBGZPJMESA-N
MW400.44 g/mol
LogP3.52
Rot. Bonds4

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

[(2S)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 86269940) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is [(2S)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID86269940
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name[(2S)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]2c2nc(-c3ccccc3C)no2)c1
InChIInChI=1S/C22H20N6O2/c1-14-7-8-18(28-23-10-11-24-28)17(13-14)22(29)27-12-9-19(27)21-25-20(26-30-21)16-6-4-3-5-15(16)2/h3-8,10-11,13,19H,9,12H2,1-2H3/t19-/m0/s1
InChIKeyRTSMIOKUBXCXSN-IBGZPJMESA-N
XLogP3.52
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-2-[3-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 86270133
[(2S)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118355347
[(2S)-2-[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134686753
[(2R)-2-[3-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134155511
[2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone
CID 90422209
[(2S)-2-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 131743597
[2-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 138691153
[(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone
CID 134143002
(5-methyl-2-phenylphenyl)-[2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 90422633
[5-methyl-2-(triazol-2-yl)phenyl]-[2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone
CID 90422564
[(2S)-2-[3-(2-ethylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134611812
(2-methoxyphenyl)-[2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 53039319

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 86269940) is [(2S)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]2c2nc(-c3ccccc3C)no2)c1.
What is the InChIKey of [(2S)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is RTSMIOKUBXCXSN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20N6O2/c1-14-7-8-18(28-23-10-11-24-28)17(13-14)22(29)27-12-9-19(27)21-25-20(26-30-21)16-6-4-3-5-15(16)2/h3-8,10-11,13,19H,9,12H2,1-2H3/t19-/m0/s1.
What are the key properties of [(2S)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2S)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 400.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 86269940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).