5-methyl-3-[[4-[(2S)-2-phenylpropyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole

C17H24N4O — CID 99449132

IUPAC5-methyl-3-[[4-[(2S)-2-phenylpropyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1nc(CN2CCN(C[C@@H](C)c3ccccc3)CC2)no1
InChIInChI=1S/C17H24N4O/c1-14(16-6-4-3-5-7-16)12-20-8-10-21(11-9-20)13-17-18-15(2)22-19-17/h3-7,14H,8-13H2,1-2H3/t14-/m1/s1
InChIKeyBAGTVMSQFHKRAQ-CQSZACIVSA-N
MW300.41 g/mol
LogP2.30
Rot. Bonds5

About 5-methyl-3-[[4-[(2S)-2-phenylpropyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole

5-methyl-3-[[4-[(2S)-2-phenylpropyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 99449132) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 5-methyl-3-[[4-[(2S)-2-phenylpropyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-methyl-3-[[4-[(2S)-2-phenylpropyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID99449132
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name5-methyl-3-[[4-[(2S)-2-phenylpropyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1nc(CN2CCN(C[C@@H](C)c3ccccc3)CC2)no1
InChIInChI=1S/C17H24N4O/c1-14(16-6-4-3-5-7-16)12-20-8-10-21(11-9-20)13-17-18-15(2)22-19-17/h3-7,14H,8-13H2,1-2H3/t14-/m1/s1
InChIKeyBAGTVMSQFHKRAQ-CQSZACIVSA-N
XLogP2.30
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-3-[[4-[(1R)-1-phenylethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 97317023
5-methyl-3-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 87014214
5-methyl-3-[[4-[(3S)-3-(5-methylfuran-2-yl)butyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 99927931
3-[[4-[(2-chloroquinolin-4-yl)methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 75524387
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-phenylpropan-1-amine
CID 113224953
4-[(2S)-2-phenylpropyl]morpholine
CID 757569
3-[[4-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 99953876
5-methyl-3-[[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 139023471
(2R)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 98765727
3-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 165431907
1-phenyl-4-[(2R)-2-phenylpropyl]piperazine
CID 782660
N-methyl-N-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]pyridin-2-amine
CID 155975492

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[4-[(2S)-2-phenylpropyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-methyl-3-[[4-[(2S)-2-phenylpropyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 99449132) is 5-methyl-3-[[4-[(2S)-2-phenylpropyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-methyl-3-[[4-[(2S)-2-phenylpropyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-methyl-3-[[4-[(2S)-2-phenylpropyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is Cc1nc(CN2CCN(C[C@@H](C)c3ccccc3)CC2)no1.
What is the InChIKey of 5-methyl-3-[[4-[(2S)-2-phenylpropyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is BAGTVMSQFHKRAQ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H24N4O/c1-14(16-6-4-3-5-7-16)12-20-8-10-21(11-9-20)13-17-18-15(2)22-19-17/h3-7,14H,8-13H2,1-2H3/t14-/m1/s1.
What are the key properties of 5-methyl-3-[[4-[(2S)-2-phenylpropyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
5-methyl-3-[[4-[(2S)-2-phenylpropyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 300.41 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[4-[(2S)-2-phenylpropyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 99449132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).