5-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]-3H-1,3,4-oxadiazol-2-one

C23H22N6O4 — CID 68685596

IUPAC5-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2cccc(-c3n[nH]c(=O)o3)c2)n[nH]1
InChIInChI=1S/C23H22N6O4/c30-19(14-32-17-9-2-1-3-10-17)29-12-5-4-11-18(29)21-24-20(25-26-21)15-7-6-8-16(13-15)22-27-28-23(31)33-22/h1-3,6-10,13,18H,4-5,11-12,14H2,(H,28,31)(H,24,25,26)/t18-/m1/s1
InChIKeyCTCOTKRHBCJOKJ-GOSISDBHSA-N
MW446.47 g/mol
LogP2.95
Rot. Bonds6

About 5-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]-3H-1,3,4-oxadiazol-2-one

5-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 68685596) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 5-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID68685596
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Name5-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2cccc(-c3n[nH]c(=O)o3)c2)n[nH]1
InChIInChI=1S/C23H22N6O4/c30-19(14-32-17-9-2-1-3-10-17)29-12-5-4-11-18(29)21-24-20(25-26-21)15-7-6-8-16(13-15)22-27-28-23(31)33-22/h1-3,6-10,13,18H,4-5,11-12,14H2,(H,28,31)(H,24,25,26)/t18-/m1/s1
InChIKeyCTCOTKRHBCJOKJ-GOSISDBHSA-N
XLogP2.95
TPSA130.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]-3H-1,3,4-oxadiazol-2-one (CID 68685596) is 5-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]-3H-1,3,4-oxadiazol-2-one is O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2cccc(-c3n[nH]c(=O)o3)c2)n[nH]1.
What is the InChIKey of 5-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is CTCOTKRHBCJOKJ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H22N6O4/c30-19(14-32-17-9-2-1-3-10-17)29-12-5-4-11-18(29)21-24-20(25-26-21)15-7-6-8-16(13-15)22-27-28-23(31)33-22/h1-3,6-10,13,18H,4-5,11-12,14H2,(H,28,31)(H,24,25,26)/t18-/m1/s1.
What are the key properties of 5-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]-3H-1,3,4-oxadiazol-2-one?
5-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 446.47 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 68685596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).