[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone

C22H20N6O2 — CID 124942363

IUPAC[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCc1ncncc1C(=O)N1CCCC[C@H]1c1nnc(-c2nccc3ccccc23)o1
InChIInChI=1S/C22H20N6O2/c1-14-17(12-23-13-25-14)22(29)28-11-5-4-8-18(28)20-26-27-21(30-20)19-16-7-3-2-6-15(16)9-10-24-19/h2-3,6-7,9-10,12-13,18H,4-5,8,11H2,1H3/t18-/m0/s1
InChIKeyAUGQFLGRASDIIQ-SFHVURJKSA-N
MW400.44 g/mol
LogP3.75
Rot. Bonds3

About [(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone

[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone (PubChem CID 124942363) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is [(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
PubChem CID124942363
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCc1ncncc1C(=O)N1CCCC[C@H]1c1nnc(-c2nccc3ccccc23)o1
InChIInChI=1S/C22H20N6O2/c1-14-17(12-23-13-25-14)22(29)28-11-5-4-8-18(28)20-26-27-21(30-20)19-16-7-3-2-6-15(16)9-10-24-19/h2-3,6-7,9-10,12-13,18H,4-5,8,11H2,1H3/t18-/m0/s1
InChIKeyAUGQFLGRASDIIQ-SFHVURJKSA-N
XLogP3.75
TPSA97.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 124942362
3-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carbonyl]-1,6-dimethylpyridin-2-one
CID 92555986
[(2R)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 124951993
1-[2-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one
CID 124987517
2-(1,3-dihydroisoindol-2-yl)-1-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 92576727
2-(4-chloro-3-methylphenoxy)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 110224604
(4-fluoro-1H-indol-2-yl)-[(2R)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone
CID 92576736
1-[(2R)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone
CID 92560333
[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-naphthalen-1-ylmethanone
CID 92576674
2-isoquinolin-1-yl-5-[(2R)-1-(quinolin-4-ylmethyl)pyrrolidin-2-yl]-1,3,4-oxadiazole
CID 92576755
[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 92560463
[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 92566218

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The IUPAC name of [(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone (CID 124942363) is [(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The canonical SMILES for [(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone is Cc1ncncc1C(=O)N1CCCC[C@H]1c1nnc(-c2nccc3ccccc23)o1.
What is the InChIKey of [(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The InChIKey is AUGQFLGRASDIIQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-14-17(12-23-13-25-14)22(29)28-11-5-4-8-18(28)20-26-27-21(30-20)19-16-7-3-2-6-15(16)9-10-24-19/h2-3,6-7,9-10,12-13,18H,4-5,8,11H2,1H3/t18-/m0/s1.
What are the key properties of [(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone has a molecular weight of 400.44 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone is sourced from PubChem (CID 124942363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).