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

C24H25N5O3 — CID 68688175

IUPAC1-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-2-one
SMILESO=C1CCN1c1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIInChI=1S/C24H25N5O3/c30-21-12-14-28(21)18-8-6-7-17(15-18)23-25-24(27-26-23)20-11-4-5-13-29(20)22(31)16-32-19-9-2-1-3-10-19/h1-3,6-10,15,20H,4-5,11-14,16H2,(H,25,26,27)/t20-/m1/s1
InChIKeyAQLRDCIYISMHFI-HXUWFJFHSA-N
MW431.50 g/mol
LogP3.34
Rot. Bonds6

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

1-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-2-one (PubChem CID 68688175) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 1-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-2-one.

Molecular Properties

Compound Name1-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-2-one
PubChem CID68688175
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name1-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-2-one
SMILESO=C1CCN1c1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIInChI=1S/C24H25N5O3/c30-21-12-14-28(21)18-8-6-7-17(15-18)23-25-24(27-26-23)20-11-4-5-13-29(20)22(31)16-32-19-9-2-1-3-10-19/h1-3,6-10,15,20H,4-5,11-14,16H2,(H,25,26,27)/t20-/m1/s1
InChIKeyAQLRDCIYISMHFI-HXUWFJFHSA-N
XLogP3.34
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-2-one?
The IUPAC name of 1-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-2-one (CID 68688175) is 1-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-2-one.
What is the SMILES notation for 1-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-2-one?
The canonical SMILES for 1-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-2-one is O=C1CCN1c1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1.
What is the InChIKey of 1-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-2-one?
The InChIKey is AQLRDCIYISMHFI-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H25N5O3/c30-21-12-14-28(21)18-8-6-7-17(15-18)23-25-24(27-26-23)20-11-4-5-13-29(20)22(31)16-32-19-9-2-1-3-10-19/h1-3,6-10,15,20H,4-5,11-14,16H2,(H,25,26,27)/t20-/m1/s1.
What are the key properties of 1-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-2-one?
1-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-2-one has a molecular weight of 431.50 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]azetidin-2-one is sourced from PubChem (CID 68688175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).