5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole

C16H19ClN4O — CID 124751901

IUPAC5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
SMILESClc1cccc(-c2noc(CN3CCN4CCC[C@H]4C3)n2)c1
InChIInChI=1S/C16H19ClN4O/c17-13-4-1-3-12(9-13)16-18-15(22-19-16)11-20-7-8-21-6-2-5-14(21)10-20/h1,3-4,9,14H,2,5-8,10-11H2/t14-/m0/s1
InChIKeyHXYBJEHUIZLVGW-AWEZNQCLSA-N
MW318.81 g/mol
LogP2.67
Rot. Bonds3

About 5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole

5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole (PubChem CID 124751901) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
PubChem CID124751901
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
SMILESClc1cccc(-c2noc(CN3CCN4CCC[C@H]4C3)n2)c1
InChIInChI=1S/C16H19ClN4O/c17-13-4-1-3-12(9-13)16-18-15(22-19-16)11-20-7-8-21-6-2-5-14(21)10-20/h1,3-4,9,14H,2,5-8,10-11H2/t14-/m0/s1
InChIKeyHXYBJEHUIZLVGW-AWEZNQCLSA-N
XLogP2.67
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(3-chlorophenyl)-5-[[(3R)-3-phenylpiperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 29084359
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923283
N-butyl-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934210
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 43934078
N-(3-acetamidophenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934264
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-ol
CID 47028787
N-(3-bromophenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934086
4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)morpholine
CID 55566054
(3S)-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-3-ol
CID 111448298
1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-amine
CID 56770209
5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 9028953
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 134031664

Frequently Asked Questions

What is the IUPAC name of 5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole (CID 124751901) is 5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole is Clc1cccc(-c2noc(CN3CCN4CCC[C@H]4C3)n2)c1.
What is the InChIKey of 5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole?
The InChIKey is HXYBJEHUIZLVGW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19ClN4O/c17-13-4-1-3-12(9-13)16-18-15(22-19-16)11-20-7-8-21-6-2-5-14(21)10-20/h1,3-4,9,14H,2,5-8,10-11H2/t14-/m0/s1.
What are the key properties of 5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole?
5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole has a molecular weight of 318.81 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 124751901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).