1-[(2R)-2-[5-(1H-benzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone

C22H21N5O3 — CID 68686783

IUPAC1-[(2R)-2-[5-(1H-benzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2cccc3[nH]cnc23)n1
InChIInChI=1S/C22H21N5O3/c28-19(13-29-15-7-2-1-3-8-15)27-12-5-4-11-18(27)21-25-22(30-26-21)16-9-6-10-17-20(16)24-14-23-17/h1-3,6-10,14,18H,4-5,11-13H2,(H,23,24)/t18-/m1/s1
InChIKeyPXIPYNYCVPWGFC-GOSISDBHSA-N
MW403.44 g/mol
LogP3.75
Rot. Bonds5

About 1-[(2R)-2-[5-(1H-benzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone

1-[(2R)-2-[5-(1H-benzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone (PubChem CID 68686783) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 1-[(2R)-2-[5-(1H-benzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(2R)-2-[5-(1H-benzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone
PubChem CID68686783
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name1-[(2R)-2-[5-(1H-benzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2cccc3[nH]cnc23)n1
InChIInChI=1S/C22H21N5O3/c28-19(13-29-15-7-2-1-3-8-15)27-12-5-4-11-18(27)21-25-22(30-26-21)16-9-6-10-17-20(16)24-14-23-17/h1-3,6-10,14,18H,4-5,11-13H2,(H,23,24)/t18-/m1/s1
InChIKeyPXIPYNYCVPWGFC-GOSISDBHSA-N
XLogP3.75
TPSA97.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[5-(1H-benzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(2R)-2-[5-(1H-benzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone (CID 68686783) is 1-[(2R)-2-[5-(1H-benzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(2R)-2-[5-(1H-benzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(2R)-2-[5-(1H-benzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2cccc3[nH]cnc23)n1.
What is the InChIKey of 1-[(2R)-2-[5-(1H-benzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone?
The InChIKey is PXIPYNYCVPWGFC-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21N5O3/c28-19(13-29-15-7-2-1-3-8-15)27-12-5-4-11-18(27)21-25-22(30-26-21)16-9-6-10-17-20(16)24-14-23-17/h1-3,6-10,14,18H,4-5,11-13H2,(H,23,24)/t18-/m1/s1.
What are the key properties of 1-[(2R)-2-[5-(1H-benzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone?
1-[(2R)-2-[5-(1H-benzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone has a molecular weight of 403.44 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[5-(1H-benzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 68686783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).