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

C21H20N6O3 — CID 68688015

IUPAC1-[(2R)-2-[3-(1H-indazol-5-yl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCNC[C@@H]1c1nc(-c2ccc3[nH]ncc3c2)no1
InChIInChI=1S/C21H20N6O3/c28-19(13-29-16-4-2-1-3-5-16)27-9-8-22-12-18(27)21-24-20(26-30-21)14-6-7-17-15(10-14)11-23-25-17/h1-7,10-11,18,22H,8-9,12-13H2,(H,23,25)/t18-/m1/s1
InChIKeyDYBCLPKMSYILQH-GOSISDBHSA-N
MW404.43 g/mol
LogP2.16
Rot. Bonds5

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

1-[(2R)-2-[3-(1H-indazol-5-yl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone (PubChem CID 68688015) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-[(2R)-2-[3-(1H-indazol-5-yl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(2R)-2-[3-(1H-indazol-5-yl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
PubChem CID68688015
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name1-[(2R)-2-[3-(1H-indazol-5-yl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCNC[C@@H]1c1nc(-c2ccc3[nH]ncc3c2)no1
InChIInChI=1S/C21H20N6O3/c28-19(13-29-16-4-2-1-3-5-16)27-9-8-22-12-18(27)21-24-20(26-30-21)14-6-7-17-15(10-14)11-23-25-17/h1-7,10-11,18,22H,8-9,12-13H2,(H,23,25)/t18-/m1/s1
InChIKeyDYBCLPKMSYILQH-GOSISDBHSA-N
XLogP2.16
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[3-(1H-indazol-5-yl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(2R)-2-[3-(1H-indazol-5-yl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone (CID 68688015) is 1-[(2R)-2-[3-(1H-indazol-5-yl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(2R)-2-[3-(1H-indazol-5-yl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(2R)-2-[3-(1H-indazol-5-yl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCNC[C@@H]1c1nc(-c2ccc3[nH]ncc3c2)no1.
What is the InChIKey of 1-[(2R)-2-[3-(1H-indazol-5-yl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is DYBCLPKMSYILQH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20N6O3/c28-19(13-29-16-4-2-1-3-5-16)27-9-8-22-12-18(27)21-24-20(26-30-21)14-6-7-17-15(10-14)11-23-25-17/h1-7,10-11,18,22H,8-9,12-13H2,(H,23,25)/t18-/m1/s1.
What are the key properties of 1-[(2R)-2-[3-(1H-indazol-5-yl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone?
1-[(2R)-2-[3-(1H-indazol-5-yl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 404.43 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[3-(1H-indazol-5-yl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 68688015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).