5-[(6-chloro-4-methyl-3-pyridinyl)oxymethyl]-3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole

C15H20ClN3O3 — CID 97069316

IUPAC5-[(6-chloro-4-methyl-3-pyridinyl)oxymethyl]-3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole
SMILESCc1cc(Cl)ncc1OCc1nc([C@@H](C)OCC(C)C)no1
InChIInChI=1S/C15H20ClN3O3/c1-9(2)7-20-11(4)15-18-14(22-19-15)8-21-12-6-17-13(16)5-10(12)3/h5-6,9,11H,7-8H2,1-4H3/t11-/m1/s1
InChIKeyXAKRCRAEWBDOQK-LLVKDONJSA-N
MW325.80 g/mol
LogP3.74
Rot. Bonds7

About 5-[(6-chloro-4-methyl-3-pyridinyl)oxymethyl]-3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole

5-[(6-chloro-4-methyl-3-pyridinyl)oxymethyl]-3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole (PubChem CID 97069316) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is 5-[(6-chloro-4-methyl-3-pyridinyl)oxymethyl]-3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(6-chloro-4-methyl-3-pyridinyl)oxymethyl]-3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole
PubChem CID97069316
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Name5-[(6-chloro-4-methyl-3-pyridinyl)oxymethyl]-3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole
SMILESCc1cc(Cl)ncc1OCc1nc([C@@H](C)OCC(C)C)no1
InChIInChI=1S/C15H20ClN3O3/c1-9(2)7-20-11(4)15-18-14(22-19-15)8-21-12-6-17-13(16)5-10(12)3/h5-6,9,11H,7-8H2,1-4H3/t11-/m1/s1
InChIKeyXAKRCRAEWBDOQK-LLVKDONJSA-N
XLogP3.74
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-4-methyl-3-pyridinyl)oxymethyl]-3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(6-chloro-4-methyl-3-pyridinyl)oxymethyl]-3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole (CID 97069316) is 5-[(6-chloro-4-methyl-3-pyridinyl)oxymethyl]-3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(6-chloro-4-methyl-3-pyridinyl)oxymethyl]-3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(6-chloro-4-methyl-3-pyridinyl)oxymethyl]-3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole is Cc1cc(Cl)ncc1OCc1nc([C@@H](C)OCC(C)C)no1.
What is the InChIKey of 5-[(6-chloro-4-methyl-3-pyridinyl)oxymethyl]-3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole?
The InChIKey is XAKRCRAEWBDOQK-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20ClN3O3/c1-9(2)7-20-11(4)15-18-14(22-19-15)8-21-12-6-17-13(16)5-10(12)3/h5-6,9,11H,7-8H2,1-4H3/t11-/m1/s1.
What are the key properties of 5-[(6-chloro-4-methyl-3-pyridinyl)oxymethyl]-3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole?
5-[(6-chloro-4-methyl-3-pyridinyl)oxymethyl]-3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole has a molecular weight of 325.80 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-4-methyl-3-pyridinyl)oxymethyl]-3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 97069316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).