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

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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).