4-benzyl-2-[[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one

C20H27N5O2 — CID 95203199

IUPAC4-benzyl-2-[[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one
SMILESCCC1=NO[C@@H](Cn2nc(C3CCNCC3)n(Cc3ccccc3)c2=O)C1
InChIInChI=1S/C20H27N5O2/c1-2-17-12-18(27-23-17)14-25-20(26)24(13-15-6-4-3-5-7-15)19(22-25)16-8-10-21-11-9-16/h3-7,16,18,21H,2,8-14H2,1H3/t18-/m1/s1
InChIKeyQQICUOBAGLSJES-GOSISDBHSA-N
MW369.47 g/mol
LogP2.12
Rot. Bonds6

About 4-benzyl-2-[[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one

4-benzyl-2-[[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one (PubChem CID 95203199) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-benzyl-2-[[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-benzyl-2-[[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one
PubChem CID95203199
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name4-benzyl-2-[[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one
SMILESCCC1=NO[C@@H](Cn2nc(C3CCNCC3)n(Cc3ccccc3)c2=O)C1
InChIInChI=1S/C20H27N5O2/c1-2-17-12-18(27-23-17)14-25-20(26)24(13-15-6-4-3-5-7-15)19(22-25)16-8-10-21-11-9-16/h3-7,16,18,21H,2,8-14H2,1H3/t18-/m1/s1
InChIKeyQQICUOBAGLSJES-GOSISDBHSA-N
XLogP2.12
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-benzyl-2-[[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one (CID 95203199) is 4-benzyl-2-[[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-benzyl-2-[[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-benzyl-2-[[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one is CCC1=NO[C@@H](Cn2nc(C3CCNCC3)n(Cc3ccccc3)c2=O)C1.
What is the InChIKey of 4-benzyl-2-[[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one?
The InChIKey is QQICUOBAGLSJES-GOSISDBHSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-2-17-12-18(27-23-17)14-25-20(26)24(13-15-6-4-3-5-7-15)19(22-25)16-8-10-21-11-9-16/h3-7,16,18,21H,2,8-14H2,1H3/t18-/m1/s1.
What are the key properties of 4-benzyl-2-[[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one?
4-benzyl-2-[[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one has a molecular weight of 369.47 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 95203199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).