3-[5-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile

C20H18ClN5O — CID 11326461

IUPAC3-[5-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2noc(C3CCCCN3Cc3cccc(Cl)n3)n2)c1
InChIInChI=1S/C20H18ClN5O/c21-18-9-4-7-16(23-18)13-26-10-2-1-8-17(26)20-24-19(25-27-20)15-6-3-5-14(11-15)12-22/h3-7,9,11,17H,1-2,8,10,13H2
InChIKeyXQOFITHHFDAAIZ-UHFFFAOYSA-N
MW379.85 g/mol
LogP4.38
Rot. Bonds4

About 3-[5-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile

3-[5-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile (PubChem CID 11326461) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is 3-[5-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile
PubChem CID11326461
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC Name3-[5-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2noc(C3CCCCN3Cc3cccc(Cl)n3)n2)c1
InChIInChI=1S/C20H18ClN5O/c21-18-9-4-7-16(23-18)13-26-10-2-1-8-17(26)20-24-19(25-27-20)15-6-3-5-14(11-15)12-22/h3-7,9,11,17H,1-2,8,10,13H2
InChIKeyXQOFITHHFDAAIZ-UHFFFAOYSA-N
XLogP4.38
TPSA78.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile
CID 11268103
3-[5-[(3S)-4-(pyridin-2-ylmethyl)morpholin-3-yl]-1,2,4-oxadiazol-3-yl]benzonitrile
CID 129385924
3-[5-[(2S,5S)-5-methyl-1-(pyridin-2-ylmethyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile
CID 11485175
(2S)-N-(3-cyanophenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 51407287
(2R)-N-(3-cyanophenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 51407288
5-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-2-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole
CID 97211961
5-(1-benzylpiperidin-2-yl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 53191859
[4-[5-(1-benzylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine
CID 120892545
(2S)-N-(4-cyanophenyl)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7296755
3-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]benzonitrile
CID 121095304
N-[5-[5-[(2S)-1-[(3-cyanophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide
CID 51136873
(2R)-N-(3-cyanophenyl)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95057843

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile?
The IUPAC name of 3-[5-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile (CID 11326461) is 3-[5-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile is N#Cc1cccc(-c2noc(C3CCCCN3Cc3cccc(Cl)n3)n2)c1.
What is the InChIKey of 3-[5-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile?
The InChIKey is XQOFITHHFDAAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O/c21-18-9-4-7-16(23-18)13-26-10-2-1-8-17(26)20-24-19(25-27-20)15-6-3-5-14(11-15)12-22/h3-7,9,11,17H,1-2,8,10,13H2.
What are the key properties of 3-[5-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile?
3-[5-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile has a molecular weight of 379.85 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile is sourced from PubChem (CID 11326461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).