3-[3-[4-(2-isocyanatoethyl)phenyl]phenyl]-5-piperidin-4-yl-1,2,4-oxadiazole

C22H22N4O2 — CID 155066742

IUPAC3-[3-[4-(2-isocyanatoethyl)phenyl]phenyl]-5-piperidin-4-yl-1,2,4-oxadiazole
SMILESO=C=NCCc1ccc(-c2cccc(-c3noc(C4CCNCC4)n3)c2)cc1
InChIInChI=1S/C22H22N4O2/c27-15-24-11-8-16-4-6-17(7-5-16)19-2-1-3-20(14-19)21-25-22(28-26-21)18-9-12-23-13-10-18/h1-7,14,18,23H,8-13H2
InChIKeyUNVNMYNVHURXCO-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.75
Rot. Bonds6

About 3-[3-[4-(2-isocyanatoethyl)phenyl]phenyl]-5-piperidin-4-yl-1,2,4-oxadiazole

3-[3-[4-(2-isocyanatoethyl)phenyl]phenyl]-5-piperidin-4-yl-1,2,4-oxadiazole (PubChem CID 155066742) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-[3-[4-(2-isocyanatoethyl)phenyl]phenyl]-5-piperidin-4-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-[4-(2-isocyanatoethyl)phenyl]phenyl]-5-piperidin-4-yl-1,2,4-oxadiazole
PubChem CID155066742
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name3-[3-[4-(2-isocyanatoethyl)phenyl]phenyl]-5-piperidin-4-yl-1,2,4-oxadiazole
SMILESO=C=NCCc1ccc(-c2cccc(-c3noc(C4CCNCC4)n3)c2)cc1
InChIInChI=1S/C22H22N4O2/c27-15-24-11-8-16-4-6-17(7-5-16)19-2-1-3-20(14-19)21-25-22(28-26-21)18-9-12-23-13-10-18/h1-7,14,18,23H,8-13H2
InChIKeyUNVNMYNVHURXCO-UHFFFAOYSA-N
XLogP3.75
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromophenyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 28805674
3-(3-fluorophenyl)-5-piperidin-4-yl-1,2,4-oxadiazole;hydrochloride
CID 22248505
N,N-dibenzyl-3-(5-piperidin-4-yl-1,2,4-oxadiazol-3-yl)aniline
CID 58295833
3-(3-methoxyphenyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 28805640
5-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2778960
3-(4-chloro-3-fluorophenyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 95733033
3-(4-fluoro-3-methylphenyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 54933319
3-(4-fluoro-3-methoxyphenyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 82626483
3-(2,6-difluorophenyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 53417950
5-[(3R)-pyrrolidin-3-yl]-3-(4-undecylphenyl)-1,2,4-oxadiazole
CID 154661001
3-(4-decylphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 155012950
3-(3-methoxyphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 63032530

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-isocyanatoethyl)phenyl]phenyl]-5-piperidin-4-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[3-[4-(2-isocyanatoethyl)phenyl]phenyl]-5-piperidin-4-yl-1,2,4-oxadiazole (CID 155066742) is 3-[3-[4-(2-isocyanatoethyl)phenyl]phenyl]-5-piperidin-4-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-[4-(2-isocyanatoethyl)phenyl]phenyl]-5-piperidin-4-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-[4-(2-isocyanatoethyl)phenyl]phenyl]-5-piperidin-4-yl-1,2,4-oxadiazole is O=C=NCCc1ccc(-c2cccc(-c3noc(C4CCNCC4)n3)c2)cc1.
What is the InChIKey of 3-[3-[4-(2-isocyanatoethyl)phenyl]phenyl]-5-piperidin-4-yl-1,2,4-oxadiazole?
The InChIKey is UNVNMYNVHURXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c27-15-24-11-8-16-4-6-17(7-5-16)19-2-1-3-20(14-19)21-25-22(28-26-21)18-9-12-23-13-10-18/h1-7,14,18,23H,8-13H2.
What are the key properties of 3-[3-[4-(2-isocyanatoethyl)phenyl]phenyl]-5-piperidin-4-yl-1,2,4-oxadiazole?
3-[3-[4-(2-isocyanatoethyl)phenyl]phenyl]-5-piperidin-4-yl-1,2,4-oxadiazole has a molecular weight of 374.44 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-isocyanatoethyl)phenyl]phenyl]-5-piperidin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 155066742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).