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

C22H20ClN7O3 — CID 86269135

IUPAC[5-chloro-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone
SMILESCCOc1ncccc1-c1nc([C@@H]2CCN2C(=O)c2cc(Cl)c(C)cc2-n2nccn2)no1
InChIInChI=1S/C22H20ClN7O3/c1-3-32-20-14(5-4-7-24-20)21-27-19(28-33-21)17-6-10-29(17)22(31)15-12-16(23)13(2)11-18(15)30-25-8-9-26-30/h4-5,7-9,11-12,17H,3,6,10H2,1-2H3/t17-/m0/s1
InChIKeyKYNVYTOEXFMNLS-KRWDZBQOSA-N
MW465.90 g/mol
LogP3.66
Rot. Bonds6

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

[5-chloro-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone (PubChem CID 86269135) has the molecular formula C22H20ClN7O3 and a molecular weight of 465.90 g/mol. Its IUPAC name is [5-chloro-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[5-chloro-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone
PubChem CID86269135
Molecular FormulaC22H20ClN7O3
Molecular Weight465.90 g/mol
Exact Mass465.13
IUPAC Name[5-chloro-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone
SMILESCCOc1ncccc1-c1nc([C@@H]2CCN2C(=O)c2cc(Cl)c(C)cc2-n2nccn2)no1
InChIInChI=1S/C22H20ClN7O3/c1-3-32-20-14(5-4-7-24-20)21-27-19(28-33-21)17-6-10-29(17)22(31)15-12-16(23)13(2)11-18(15)30-25-8-9-26-30/h4-5,7-9,11-12,17H,3,6,10H2,1-2H3/t17-/m0/s1
InChIKeyKYNVYTOEXFMNLS-KRWDZBQOSA-N
XLogP3.66
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.90
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone?
The IUPAC name of [5-chloro-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone (CID 86269135) is [5-chloro-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [5-chloro-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone?
The canonical SMILES for [5-chloro-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone is CCOc1ncccc1-c1nc([C@@H]2CCN2C(=O)c2cc(Cl)c(C)cc2-n2nccn2)no1.
What is the InChIKey of [5-chloro-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone?
The InChIKey is KYNVYTOEXFMNLS-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20ClN7O3/c1-3-32-20-14(5-4-7-24-20)21-27-19(28-33-21)17-6-10-29(17)22(31)15-12-16(23)13(2)11-18(15)30-25-8-9-26-30/h4-5,7-9,11-12,17H,3,6,10H2,1-2H3/t17-/m0/s1.
What are the key properties of [5-chloro-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone?
[5-chloro-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone has a molecular weight of 465.90 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 86269135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).