3-(1-pentan-3-ylpiperidin-4-yl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole;hydrochloride

C25H32ClN3O — CID 68805841

IUPAC3-(1-pentan-3-ylpiperidin-4-yl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole;hydrochloride
SMILESCCC(CC)N1CCC(c2noc(Cc3ccc(-c4ccccc4)cc3)n2)CC1.Cl
InChIInChI=1S/C25H31N3O.ClH/c1-3-23(4-2)28-16-14-22(15-17-28)25-26-24(29-27-25)18-19-10-12-21(13-11-19)20-8-6-5-7-9-20;/h5-13,22-23H,3-4,14-18H2,1-2H3;1H
InChIKeyHIHRBKSDBKOURR-UHFFFAOYSA-N
MW426.00 g/mol
LogP6.12
Rot. Bonds7

About 3-(1-pentan-3-ylpiperidin-4-yl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole;hydrochloride

3-(1-pentan-3-ylpiperidin-4-yl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 68805841) has the molecular formula C25H32ClN3O and a molecular weight of 426.00 g/mol. Its IUPAC name is 3-(1-pentan-3-ylpiperidin-4-yl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-(1-pentan-3-ylpiperidin-4-yl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole;hydrochloride
PubChem CID68805841
Molecular FormulaC25H32ClN3O
Molecular Weight426.00 g/mol
Exact Mass425.22
IUPAC Name3-(1-pentan-3-ylpiperidin-4-yl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole;hydrochloride
SMILESCCC(CC)N1CCC(c2noc(Cc3ccc(-c4ccccc4)cc3)n2)CC1.Cl
InChIInChI=1S/C25H31N3O.ClH/c1-3-23(4-2)28-16-14-22(15-17-28)25-26-24(29-27-25)18-19-10-12-21(13-11-19)20-8-6-5-7-9-20;/h5-13,22-23H,3-4,14-18H2,1-2H3;1H
InChIKeyHIHRBKSDBKOURR-UHFFFAOYSA-N
XLogP6.12
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.00
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-pentan-3-ylpiperidin-4-yl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-(1-pentan-3-ylpiperidin-4-yl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole;hydrochloride (CID 68805841) is 3-(1-pentan-3-ylpiperidin-4-yl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-(1-pentan-3-ylpiperidin-4-yl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-(1-pentan-3-ylpiperidin-4-yl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole;hydrochloride is CCC(CC)N1CCC(c2noc(Cc3ccc(-c4ccccc4)cc3)n2)CC1.Cl.
What is the InChIKey of 3-(1-pentan-3-ylpiperidin-4-yl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is HIHRBKSDBKOURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O.ClH/c1-3-23(4-2)28-16-14-22(15-17-28)25-26-24(29-27-25)18-19-10-12-21(13-11-19)20-8-6-5-7-9-20;/h5-13,22-23H,3-4,14-18H2,1-2H3;1H.
What are the key properties of 3-(1-pentan-3-ylpiperidin-4-yl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole;hydrochloride?
3-(1-pentan-3-ylpiperidin-4-yl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 426.00 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-pentan-3-ylpiperidin-4-yl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 68805841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).