[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone

C21H19N7O2 — CID 99757118

IUPAC[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCC[C@H](n2cc(-c3nc(-c4ccccc4)no3)nn2)C1
InChIInChI=1S/C21H19N7O2/c29-21(16-8-4-10-22-12-16)27-11-5-9-17(13-27)28-14-18(24-26-28)20-23-19(25-30-20)15-6-2-1-3-7-15/h1-4,6-8,10,12,14,17H,5,9,11,13H2/t17-/m0/s1
InChIKeyMBXOETGAZRJUSF-KRWDZBQOSA-N
MW401.43 g/mol
LogP2.87
Rot. Bonds4

About [(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone

[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone (PubChem CID 99757118) has the molecular formula C21H19N7O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is [(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone
PubChem CID99757118
Molecular FormulaC21H19N7O2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCC[C@H](n2cc(-c3nc(-c4ccccc4)no3)nn2)C1
InChIInChI=1S/C21H19N7O2/c29-21(16-8-4-10-22-12-16)27-11-5-9-17(13-27)28-14-18(24-26-28)20-23-19(25-30-20)15-6-2-1-3-7-15/h1-4,6-8,10,12,14,17H,5,9,11,13H2/t17-/m0/s1
InChIKeyMBXOETGAZRJUSF-KRWDZBQOSA-N
XLogP2.87
TPSA102.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 91892086
cyclopentyl-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 99757164
[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 86264894
cyclohexyl-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91892076
(4-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908548
furan-3-yl-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757540
(3-chlorophenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757574
(3-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 91892206
(3,5-dimethylphenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757602
[3-(dimethylamino)phenyl]-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757592
3-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidine-1-carbonyl]benzonitrile
CID 99757556
[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-phenylmethanone
CID 99757505

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone (CID 99757118) is [(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCC[C@H](n2cc(-c3nc(-c4ccccc4)no3)nn2)C1.
What is the InChIKey of [(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is MBXOETGAZRJUSF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19N7O2/c29-21(16-8-4-10-22-12-16)27-11-5-9-17(13-27)28-14-18(24-26-28)20-23-19(25-30-20)15-6-2-1-3-7-15/h1-4,6-8,10,12,14,17H,5,9,11,13H2/t17-/m0/s1.
What are the key properties of [(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone?
[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 401.43 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 99757118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).