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

C23H23N7O4 — CID 86267695

IUPAC[(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCCOc1ncccc1-c1noc([C@@H]2CCN2C(=O)c2cc(OC)c(C)cc2-n2nccn2)n1
InChIInChI=1S/C23H23N7O4/c1-4-33-21-15(6-5-8-24-21)20-27-22(34-28-20)17-7-11-29(17)23(31)16-13-19(32-3)14(2)12-18(16)30-25-9-10-26-30/h5-6,8-10,12-13,17H,4,7,11H2,1-3H3/t17-/m0/s1
InChIKeyQEVORAQYJWWNCK-KRWDZBQOSA-N
MW461.48 g/mol
LogP3.02
Rot. Bonds7

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

[(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 86267695) has the molecular formula C23H23N7O4 and a molecular weight of 461.48 g/mol. Its IUPAC name is [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID86267695
Molecular FormulaC23H23N7O4
Molecular Weight461.48 g/mol
Exact Mass461.18
IUPAC Name[(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCCOc1ncccc1-c1noc([C@@H]2CCN2C(=O)c2cc(OC)c(C)cc2-n2nccn2)n1
InChIInChI=1S/C23H23N7O4/c1-4-33-21-15(6-5-8-24-21)20-27-22(34-28-20)17-7-11-29(17)23(31)16-13-19(32-3)14(2)12-18(16)30-25-9-10-26-30/h5-6,8-10,12-13,17H,4,7,11H2,1-3H3/t17-/m0/s1
InChIKeyQEVORAQYJWWNCK-KRWDZBQOSA-N
XLogP3.02
TPSA121.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone (CID 86267695) is [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone is CCOc1ncccc1-c1noc([C@@H]2CCN2C(=O)c2cc(OC)c(C)cc2-n2nccn2)n1.
What is the InChIKey of [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is QEVORAQYJWWNCK-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23N7O4/c1-4-33-21-15(6-5-8-24-21)20-27-22(34-28-20)17-7-11-29(17)23(31)16-13-19(32-3)14(2)12-18(16)30-25-9-10-26-30/h5-6,8-10,12-13,17H,4,7,11H2,1-3H3/t17-/m0/s1.
What are the key properties of [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 461.48 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methoxy-4-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 86267695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).