4-ethyl-2-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one

C17H26N6O3 — CID 95553065

IUPAC4-ethyl-2-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCNCC2)nn(Cc2noc([C@@H]3CCCO3)n2)c1=O
InChIInChI=1S/C17H26N6O3/c1-2-22-15(10-12-5-7-18-8-6-12)20-23(17(22)24)11-14-19-16(26-21-14)13-4-3-9-25-13/h12-13,18H,2-11H2,1H3/t13-/m0/s1
InChIKeyBBLIAFHTNMCZPR-ZDUSSCGKSA-N
MW362.43 g/mol
LogP0.89
Rot. Bonds6

About 4-ethyl-2-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one

4-ethyl-2-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (PubChem CID 95553065) has the molecular formula C17H26N6O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-ethyl-2-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
PubChem CID95553065
Molecular FormulaC17H26N6O3
Molecular Weight362.43 g/mol
Exact Mass362.21
IUPAC Name4-ethyl-2-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCNCC2)nn(Cc2noc([C@@H]3CCCO3)n2)c1=O
InChIInChI=1S/C17H26N6O3/c1-2-22-15(10-12-5-7-18-8-6-12)20-23(17(22)24)11-14-19-16(26-21-14)13-4-3-9-25-13/h12-13,18H,2-11H2,1H3/t13-/m0/s1
InChIKeyBBLIAFHTNMCZPR-ZDUSSCGKSA-N
XLogP0.89
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-ethyl-2-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-(1,4-dioxan-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
CID 50961232
4-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride
CID 154892633
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;hydrochloride
CID 154891629
2-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
CID 50956105
2-[[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one;dihydrochloride
CID 154892433
4-ethyl-5-(piperidin-4-ylmethyl)-2-(3-pyrazol-1-ylpropyl)-1,2,4-triazol-3-one
CID 50949274
2-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]phthalazin-1-one
CID 72859561
3-(oxan-2-ylmethyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 113391173
3-[(4-ethyl-5-oxo-3-piperidin-4-yl-1,2,4-triazol-1-yl)methyl]-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide
CID 50973083
1-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 97198798
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
CID 50967610
5-[(2R)-oxolan-2-yl]-3-prop-2-enyl-1,2,4-oxadiazole
CID 130611413

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (CID 95553065) is 4-ethyl-2-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is CCn1c(CC2CCNCC2)nn(Cc2noc([C@@H]3CCCO3)n2)c1=O.
What is the InChIKey of 4-ethyl-2-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The InChIKey is BBLIAFHTNMCZPR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26N6O3/c1-2-22-15(10-12-5-7-18-8-6-12)20-23(17(22)24)11-14-19-16(26-21-14)13-4-3-9-25-13/h12-13,18H,2-11H2,1H3/t13-/m0/s1.
What are the key properties of 4-ethyl-2-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
4-ethyl-2-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one has a molecular weight of 362.43 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 95553065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).