carbamoyl 4-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylate

C22H21N5O6 — CID 90731168

IUPACcarbamoyl 4-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylate
SMILESNC(=O)OC(=O)c1cc(-c2noc(C3CCCCN3C(=O)COc3ccccc3)n2)ccn1
InChIInChI=1S/C22H21N5O6/c23-22(30)32-21(29)16-12-14(9-10-24-16)19-25-20(33-26-19)17-8-4-5-11-27(17)18(28)13-31-15-6-2-1-3-7-15/h1-3,6-7,9-10,12,17H,4-5,8,11,13H2,(H2,23,30)
InChIKeyATMNAFUIPWWDAO-UHFFFAOYSA-N
MW451.44 g/mol
LogP2.50
Rot. Bonds6

About carbamoyl 4-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylate

carbamoyl 4-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylate (PubChem CID 90731168) has the molecular formula C22H21N5O6 and a molecular weight of 451.44 g/mol. Its IUPAC name is carbamoyl 4-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namecarbamoyl 4-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylate
PubChem CID90731168
Molecular FormulaC22H21N5O6
Molecular Weight451.44 g/mol
Exact Mass451.15
IUPAC Namecarbamoyl 4-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylate
SMILESNC(=O)OC(=O)c1cc(-c2noc(C3CCCCN3C(=O)COc3ccccc3)n2)ccn1
InChIInChI=1S/C22H21N5O6/c23-22(30)32-21(29)16-12-14(9-10-24-16)19-25-20(33-26-19)17-8-4-5-11-27(17)18(28)13-31-15-6-2-1-3-7-15/h1-3,6-7,9-10,12,17H,4-5,8,11,13H2,(H2,23,30)
InChIKeyATMNAFUIPWWDAO-UHFFFAOYSA-N
XLogP2.50
TPSA150.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze carbamoyl 4-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylate with MolForge

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Related Compounds

2-phenoxy-1-[(2R)-2-[3-(2-pyrazol-1-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 68686836
1-[(2S)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 7356627
2-phenoxy-1-[2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 68686960
[4-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl] N-ethylcarbamate
CID 69029152
N-[3-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 68691121
N,N-diethyl-3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzamide
CID 68688139
N-[2-fluoro-5-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 68686403
N-[2-fluoro-5-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 68686400
1-[3-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]piperidin-2-one
CID 68687593
1-[2-[3-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68689193
N-ethyl-4-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzamide
CID 68687065
N,N-dimethyl-4-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 68688156

Frequently Asked Questions

What is the IUPAC name of carbamoyl 4-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylate?
The IUPAC name of carbamoyl 4-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylate (CID 90731168) is carbamoyl 4-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylate.
What is the SMILES notation for carbamoyl 4-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylate?
The canonical SMILES for carbamoyl 4-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylate is NC(=O)OC(=O)c1cc(-c2noc(C3CCCCN3C(=O)COc3ccccc3)n2)ccn1.
What is the InChIKey of carbamoyl 4-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylate?
The InChIKey is ATMNAFUIPWWDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O6/c23-22(30)32-21(29)16-12-14(9-10-24-16)19-25-20(33-26-19)17-8-4-5-11-27(17)18(28)13-31-15-6-2-1-3-7-15/h1-3,6-7,9-10,12,17H,4-5,8,11,13H2,(H2,23,30).
What are the key properties of carbamoyl 4-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylate?
carbamoyl 4-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylate has a molecular weight of 451.44 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 4-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylate is sourced from PubChem (CID 90731168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).