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

C17H26N6OS — CID 99947188

IUPAC3-[[4-[[2-[(2S)-butan-2-yl]sulfanylpyrimidin-5-yl]methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCC[C@H](C)Sc1ncc(CN2CCN(Cc3noc(C)n3)CC2)cn1
InChIInChI=1S/C17H26N6OS/c1-4-13(2)25-17-18-9-15(10-19-17)11-22-5-7-23(8-6-22)12-16-20-14(3)24-21-16/h9-10,13H,4-8,11-12H2,1-3H3/t13-/m0/s1
InChIKeyCWVWSTFGBUZZIJ-ZDUSSCGKSA-N
MW362.50 g/mol
LogP2.38
Rot. Bonds7

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

3-[[4-[[2-[(2S)-butan-2-yl]sulfanylpyrimidin-5-yl]methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 99947188) has the molecular formula C17H26N6OS and a molecular weight of 362.50 g/mol. Its IUPAC name is 3-[[4-[[2-[(2S)-butan-2-yl]sulfanylpyrimidin-5-yl]methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[4-[[2-[(2S)-butan-2-yl]sulfanylpyrimidin-5-yl]methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
PubChem CID99947188
Molecular FormulaC17H26N6OS
Molecular Weight362.50 g/mol
Exact Mass362.19
IUPAC Name3-[[4-[[2-[(2S)-butan-2-yl]sulfanylpyrimidin-5-yl]methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCC[C@H](C)Sc1ncc(CN2CCN(Cc3noc(C)n3)CC2)cn1
InChIInChI=1S/C17H26N6OS/c1-4-13(2)25-17-18-9-15(10-19-17)11-22-5-7-23(8-6-22)12-16-20-14(3)24-21-16/h9-10,13H,4-8,11-12H2,1-3H3/t13-/m0/s1
InChIKeyCWVWSTFGBUZZIJ-ZDUSSCGKSA-N
XLogP2.38
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[[2-[(2S)-butan-2-yl]sulfanylpyrimidin-5-yl]methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

5-methyl-3-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 87014214
[4-[(2-butan-2-ylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 77084675
1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]ethanol
CID 103656955
5-methyl-3-[[4-[(1R)-1-phenylethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 97317023
5-methyl-3-[[4-[(2S)-2-phenylpropyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 99449132
3-[[4-[2-(2-ethylphenoxy)ethyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 50961018
5-bromo-N-methyl-N-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]pyrimidin-2-amine
CID 171328197
5-methyl-3-[[4-[(3S)-3-(5-methylfuran-2-yl)butyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 99927931
3-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 165431847
(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
5-[[2-[(2S)-butan-2-yl]sulfanylpyrimidin-5-yl]methyl]-N-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 99939772

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-[(2S)-butan-2-yl]sulfanylpyrimidin-5-yl]methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[4-[[2-[(2S)-butan-2-yl]sulfanylpyrimidin-5-yl]methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole (CID 99947188) is 3-[[4-[[2-[(2S)-butan-2-yl]sulfanylpyrimidin-5-yl]methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[4-[[2-[(2S)-butan-2-yl]sulfanylpyrimidin-5-yl]methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[4-[[2-[(2S)-butan-2-yl]sulfanylpyrimidin-5-yl]methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole is CC[C@H](C)Sc1ncc(CN2CCN(Cc3noc(C)n3)CC2)cn1.
What is the InChIKey of 3-[[4-[[2-[(2S)-butan-2-yl]sulfanylpyrimidin-5-yl]methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is CWVWSTFGBUZZIJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26N6OS/c1-4-13(2)25-17-18-9-15(10-19-17)11-22-5-7-23(8-6-22)12-16-20-14(3)24-21-16/h9-10,13H,4-8,11-12H2,1-3H3/t13-/m0/s1.
What are the key properties of 3-[[4-[[2-[(2S)-butan-2-yl]sulfanylpyrimidin-5-yl]methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
3-[[4-[[2-[(2S)-butan-2-yl]sulfanylpyrimidin-5-yl]methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 362.50 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-[(2S)-butan-2-yl]sulfanylpyrimidin-5-yl]methyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 99947188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).