2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(4-cyanophenyl)acetamide

C25H28N6O2 — CID 121118302

IUPAC2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(4-cyanophenyl)acetamide
SMILESCCn1c(C2CCN(CC(=O)Nc3ccc(C#N)cc3)CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C25H28N6O2/c1-2-30-24(28-31(25(30)33)17-20-6-4-3-5-7-20)21-12-14-29(15-13-21)18-23(32)27-22-10-8-19(16-26)9-11-22/h3-11,21H,2,12-15,17-18H2,1H3,(H,27,32)
InChIKeyFAAYFQRBXSBXKE-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.80
Rot. Bonds7

About 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(4-cyanophenyl)acetamide

2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(4-cyanophenyl)acetamide (PubChem CID 121118302) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(4-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(4-cyanophenyl)acetamide
PubChem CID121118302
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(4-cyanophenyl)acetamide
SMILESCCn1c(C2CCN(CC(=O)Nc3ccc(C#N)cc3)CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C25H28N6O2/c1-2-30-24(28-31(25(30)33)17-20-6-4-3-5-7-20)21-12-14-29(15-13-21)18-23(32)27-22-10-8-19(16-26)9-11-22/h3-11,21H,2,12-15,17-18H2,1H3,(H,27,32)
InChIKeyFAAYFQRBXSBXKE-UHFFFAOYSA-N
XLogP2.80
TPSA95.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(4-cyanophenyl)acetamide?
The IUPAC name of 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(4-cyanophenyl)acetamide (CID 121118302) is 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(4-cyanophenyl)acetamide.
What is the SMILES notation for 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(4-cyanophenyl)acetamide?
The canonical SMILES for 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(4-cyanophenyl)acetamide is CCn1c(C2CCN(CC(=O)Nc3ccc(C#N)cc3)CC2)nn(Cc2ccccc2)c1=O.
What is the InChIKey of 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(4-cyanophenyl)acetamide?
The InChIKey is FAAYFQRBXSBXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-2-30-24(28-31(25(30)33)17-20-6-4-3-5-7-20)21-12-14-29(15-13-21)18-23(32)27-22-10-8-19(16-26)9-11-22/h3-11,21H,2,12-15,17-18H2,1H3,(H,27,32).
What are the key properties of 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(4-cyanophenyl)acetamide?
2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(4-cyanophenyl)acetamide has a molecular weight of 444.54 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(4-cyanophenyl)acetamide is sourced from PubChem (CID 121118302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).