(2,5-dimethylphenyl)-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone

C21H26N6O2 — CID 91891905

IUPAC(2,5-dimethylphenyl)-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
SMILESCCCc1noc(-c2cn(C3CCN(C(=O)c4cc(C)ccc4C)CC3)nn2)n1
InChIInChI=1S/C21H26N6O2/c1-4-5-19-22-20(29-24-19)18-13-27(25-23-18)16-8-10-26(11-9-16)21(28)17-12-14(2)6-7-15(17)3/h6-7,12-13,16H,4-5,8-11H2,1-3H3
InChIKeyGBNBGYMBVZLOPH-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.37
Rot. Bonds5

About (2,5-dimethylphenyl)-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone

(2,5-dimethylphenyl)-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone (PubChem CID 91891905) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylphenyl)-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
PubChem CID91891905
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name(2,5-dimethylphenyl)-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
SMILESCCCc1noc(-c2cn(C3CCN(C(=O)c4cc(C)ccc4C)CC3)nn2)n1
InChIInChI=1S/C21H26N6O2/c1-4-5-19-22-20(29-24-19)18-13-27(25-23-18)16-8-10-26(11-9-16)21(28)17-12-14(2)6-7-15(17)3/h6-7,12-13,16H,4-5,8-11H2,1-3H3
InChIKeyGBNBGYMBVZLOPH-UHFFFAOYSA-N
XLogP3.37
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,5-dimethylphenyl)-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone (CID 91891905) is (2,5-dimethylphenyl)-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethylphenyl)-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,5-dimethylphenyl)-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone is CCCc1noc(-c2cn(C3CCN(C(=O)c4cc(C)ccc4C)CC3)nn2)n1.
What is the InChIKey of (2,5-dimethylphenyl)-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is GBNBGYMBVZLOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-4-5-19-22-20(29-24-19)18-13-27(25-23-18)16-8-10-26(11-9-16)21(28)17-12-14(2)6-7-15(17)3/h6-7,12-13,16H,4-5,8-11H2,1-3H3.
What are the key properties of (2,5-dimethylphenyl)-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
(2,5-dimethylphenyl)-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 394.48 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 91891905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).