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

C22H21N7O3 — CID 86268520

IUPAC[(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCCOc1ncccc1-c1nc([C@@H]2CCN2C(=O)c2cc(C)ccc2-n2nccn2)no1
InChIInChI=1S/C22H21N7O3/c1-3-31-20-15(5-4-9-23-20)21-26-19(27-32-21)18-8-12-28(18)22(30)16-13-14(2)6-7-17(16)29-24-10-11-25-29/h4-7,9-11,13,18H,3,8,12H2,1-2H3/t18-/m0/s1
InChIKeyVWAPJTCYQBYLJV-SFHVURJKSA-N
MW431.46 g/mol
LogP3.01
Rot. Bonds6

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

[(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 86268520) has the molecular formula C22H21N7O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is [(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID86268520
Molecular FormulaC22H21N7O3
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Name[(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCCOc1ncccc1-c1nc([C@@H]2CCN2C(=O)c2cc(C)ccc2-n2nccn2)no1
InChIInChI=1S/C22H21N7O3/c1-3-31-20-15(5-4-9-23-20)21-26-19(27-32-21)18-8-12-28(18)22(30)16-13-14(2)6-7-17(16)29-24-10-11-25-29/h4-7,9-11,13,18H,3,8,12H2,1-2H3/t18-/m0/s1
InChIKeyVWAPJTCYQBYLJV-SFHVURJKSA-N
XLogP3.01
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 86268520) is [(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is CCOc1ncccc1-c1nc([C@@H]2CCN2C(=O)c2cc(C)ccc2-n2nccn2)no1.
What is the InChIKey of [(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is VWAPJTCYQBYLJV-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21N7O3/c1-3-31-20-15(5-4-9-23-20)21-26-19(27-32-21)18-8-12-28(18)22(30)16-13-14(2)6-7-17(16)29-24-10-11-25-29/h4-7,9-11,13,18H,3,8,12H2,1-2H3/t18-/m0/s1.
What are the key properties of [(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 431.46 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 86268520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).