2-(2-methoxyphenyl)-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole

C18H22N6O2 — CID 99578901

IUPAC2-(2-methoxyphenyl)-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
SMILESCOc1ccccc1-c1nnc(CN2CCC[C@@H](Cn3cncn3)C2)o1
InChIInChI=1S/C18H22N6O2/c1-25-16-7-3-2-6-15(16)18-22-21-17(26-18)11-23-8-4-5-14(9-23)10-24-13-19-12-20-24/h2-3,6-7,12-14H,4-5,8-11H2,1H3/t14-/m1/s1
InChIKeyGCQQHOFIRQQSKF-CQSZACIVSA-N
MW354.41 g/mol
LogP2.25
Rot. Bonds6

About 2-(2-methoxyphenyl)-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole

2-(2-methoxyphenyl)-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 99578901) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID99578901
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name2-(2-methoxyphenyl)-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
SMILESCOc1ccccc1-c1nnc(CN2CCC[C@@H](Cn3cncn3)C2)o1
InChIInChI=1S/C18H22N6O2/c1-25-16-7-3-2-6-15(16)18-22-21-17(26-18)11-23-8-4-5-14(9-23)10-24-13-19-12-20-24/h2-3,6-7,12-14H,4-5,8-11H2,1H3/t14-/m1/s1
InChIKeyGCQQHOFIRQQSKF-CQSZACIVSA-N
XLogP2.25
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-methoxyphenyl)-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole (CID 99578901) is 2-(2-methoxyphenyl)-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-methoxyphenyl)-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-methoxyphenyl)-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole is COc1ccccc1-c1nnc(CN2CCC[C@@H](Cn3cncn3)C2)o1.
What is the InChIKey of 2-(2-methoxyphenyl)-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is GCQQHOFIRQQSKF-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-25-16-7-3-2-6-15(16)18-22-21-17(26-18)11-23-8-4-5-14(9-23)10-24-13-19-12-20-24/h2-3,6-7,12-14H,4-5,8-11H2,1H3/t14-/m1/s1.
What are the key properties of 2-(2-methoxyphenyl)-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole?
2-(2-methoxyphenyl)-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 354.41 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 99578901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).