3-(1-benzofuran-2-yl)-5-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1,2,4-oxadiazole

C19H17N5O2 — CID 97054037

IUPAC3-(1-benzofuran-2-yl)-5-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1,2,4-oxadiazole
SMILESc1cnc(N2CCC[C@H](c3nc(-c4cc5ccccc5o4)no3)C2)nc1
InChIInChI=1S/C19H17N5O2/c1-2-7-15-13(5-1)11-16(25-15)17-22-18(26-23-17)14-6-3-10-24(12-14)19-20-8-4-9-21-19/h1-2,4-5,7-9,11,14H,3,6,10,12H2/t14-/m0/s1
InChIKeyRLRZSQXKUBAYJG-AWEZNQCLSA-N
MW347.38 g/mol
LogP3.66
Rot. Bonds3

About 3-(1-benzofuran-2-yl)-5-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1,2,4-oxadiazole

3-(1-benzofuran-2-yl)-5-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1,2,4-oxadiazole (PubChem CID 97054037) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-5-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-5-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1,2,4-oxadiazole
PubChem CID97054037
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name3-(1-benzofuran-2-yl)-5-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1,2,4-oxadiazole
SMILESc1cnc(N2CCC[C@H](c3nc(-c4cc5ccccc5o4)no3)C2)nc1
InChIInChI=1S/C19H17N5O2/c1-2-7-15-13(5-1)11-16(25-15)17-22-18(26-23-17)14-6-3-10-24(12-14)19-20-8-4-9-21-19/h1-2,4-5,7-9,11,14H,3,6,10,12H2/t14-/m0/s1
InChIKeyRLRZSQXKUBAYJG-AWEZNQCLSA-N
XLogP3.66
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-5-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1-benzofuran-2-yl)-5-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1,2,4-oxadiazole (CID 97054037) is 3-(1-benzofuran-2-yl)-5-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-5-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-benzofuran-2-yl)-5-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1,2,4-oxadiazole is c1cnc(N2CCC[C@H](c3nc(-c4cc5ccccc5o4)no3)C2)nc1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-5-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is RLRZSQXKUBAYJG-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-2-7-15-13(5-1)11-16(25-15)17-22-18(26-23-17)14-6-3-10-24(12-14)19-20-8-4-9-21-19/h1-2,4-5,7-9,11,14H,3,6,10,12H2/t14-/m0/s1.
What are the key properties of 3-(1-benzofuran-2-yl)-5-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1,2,4-oxadiazole?
3-(1-benzofuran-2-yl)-5-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 347.38 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-5-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 97054037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).