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

C19H26N4O3 — CID 99953876

IUPAC3-[[4-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(CN2CCN(C[C@@H](C)Cc3ccc4c(c3)OCO4)CC2)no1
InChIInChI=1S/C19H26N4O3/c1-14(9-16-3-4-17-18(10-16)25-13-24-17)11-22-5-7-23(8-6-22)12-19-20-15(2)26-21-19/h3-4,10,14H,5-9,11-13H2,1-2H3/t14-/m0/s1
InChIKeyODTUIGPWALOZGG-AWEZNQCLSA-N
MW358.44 g/mol
LogP2.10
Rot. Bonds6

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

3-[[4-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 99953876) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-[[4-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[4-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
PubChem CID99953876
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name3-[[4-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(CN2CCN(C[C@@H](C)Cc3ccc4c(c3)OCO4)CC2)no1
InChIInChI=1S/C19H26N4O3/c1-14(9-16-3-4-17-18(10-16)25-13-24-17)11-22-5-7-23(8-6-22)12-19-20-15(2)26-21-19/h3-4,10,14H,5-9,11-13H2,1-2H3/t14-/m0/s1
InChIKeyODTUIGPWALOZGG-AWEZNQCLSA-N
XLogP2.10
TPSA63.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]-1,2,4-oxadiazole
CID 74233774
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine
CID 22689438
5-methyl-3-[[4-[(2S)-2-phenylpropyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 99449132
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
5-[(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 97196660
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 121174182
3-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
CID 155508758
8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 45206886
2-[[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]oxymethyl]pyridine
CID 99953756
5-methyl-3-[[4-[(1R)-1-phenylethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 97317023
N-[[7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide
CID 45186845

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[4-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole (CID 99953876) is 3-[[4-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[4-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[4-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(CN2CCN(C[C@@H](C)Cc3ccc4c(c3)OCO4)CC2)no1.
What is the InChIKey of 3-[[4-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is ODTUIGPWALOZGG-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-14(9-16-3-4-17-18(10-16)25-13-24-17)11-22-5-7-23(8-6-22)12-19-20-15(2)26-21-19/h3-4,10,14H,5-9,11-13H2,1-2H3/t14-/m0/s1.
What are the key properties of 3-[[4-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
3-[[4-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 358.44 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 99953876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).