3-methyl-5-[(2S,3R)-2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole

C18H25N5O2 — CID 138019437

IUPAC3-methyl-5-[(2S,3R)-2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole
SMILESCc1nccc(N2CCC([C@@H]3OCCC[C@H]3c3nc(C)no3)CC2)n1
InChIInChI=1S/C18H25N5O2/c1-12-19-8-5-16(20-12)23-9-6-14(7-10-23)17-15(4-3-11-24-17)18-21-13(2)22-25-18/h5,8,14-15,17H,3-4,6-7,9-11H2,1-2H3/t15-,17+/m1/s1
InChIKeyZWCLZYPSXGLGSH-WBVHZDCISA-N
MW343.43 g/mol
LogP2.66
Rot. Bonds3

About 3-methyl-5-[(2S,3R)-2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole

3-methyl-5-[(2S,3R)-2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole (PubChem CID 138019437) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-methyl-5-[(2S,3R)-2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[(2S,3R)-2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole
PubChem CID138019437
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name3-methyl-5-[(2S,3R)-2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole
SMILESCc1nccc(N2CCC([C@@H]3OCCC[C@H]3c3nc(C)no3)CC2)n1
InChIInChI=1S/C18H25N5O2/c1-12-19-8-5-16(20-12)23-9-6-14(7-10-23)17-15(4-3-11-24-17)18-21-13(2)22-25-18/h5,8,14-15,17H,3-4,6-7,9-11H2,1-2H3/t15-,17+/m1/s1
InChIKeyZWCLZYPSXGLGSH-WBVHZDCISA-N
XLogP2.66
TPSA77.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-5-[(2S,3R)-2-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole
CID 146139495
3-methyl-5-[(2S,3R)-2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole
CID 167934478
3-methyl-5-[1-(2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]-1,2,4-oxadiazole
CID 133291332
3-methyl-5-[(2S,3R)-2-[1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole
CID 167966507
2-methyl-4-(4-phenylpiperidin-1-yl)pyrimidine
CID 136528453
1-(2-methylpyrimidin-4-yl)azepane
CID 126972484
methanamine;2-methyl-4-pyrrolidin-1-ylpyrimidine
CID 143912521
4-(4-tert-butylpiperidin-1-yl)-2-methylpyrimidine
CID 58359326
4-(4-cyclopentylpiperazin-1-yl)-2-methylpyrimidine
CID 121184719
2-methyl-4-[4-(oxan-4-yl)piperazin-1-yl]pyrimidine
CID 123694030
[(2S,3S)-2-ethyloxan-3-yl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 129479414
ethane;2-methyl-4-piperazin-1-ylpyrimidine
CID 144746590

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2S,3R)-2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[(2S,3R)-2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole (CID 138019437) is 3-methyl-5-[(2S,3R)-2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[(2S,3R)-2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[(2S,3R)-2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole is Cc1nccc(N2CCC([C@@H]3OCCC[C@H]3c3nc(C)no3)CC2)n1.
What is the InChIKey of 3-methyl-5-[(2S,3R)-2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole?
The InChIKey is ZWCLZYPSXGLGSH-WBVHZDCISA-N. The full InChI is InChI=1S/C18H25N5O2/c1-12-19-8-5-16(20-12)23-9-6-14(7-10-23)17-15(4-3-11-24-17)18-21-13(2)22-25-18/h5,8,14-15,17H,3-4,6-7,9-11H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of 3-methyl-5-[(2S,3R)-2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole?
3-methyl-5-[(2S,3R)-2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole has a molecular weight of 343.43 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2S,3R)-2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 138019437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).