3-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole

C31H34ClN3O — CID 172701910

IUPAC3-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(CN4CCC(Cc5ccccc5)CC4)cc3)no2)cc1Cl
InChIInChI=1S/C31H34ClN3O/c1-22(2)18-27-12-13-28(20-29(27)32)31-33-30(34-36-31)26-10-8-25(9-11-26)21-35-16-14-24(15-17-35)19-23-6-4-3-5-7-23/h3-13,20,22,24H,14-19,21H2,1-2H3
InChIKeyDBNQQYXUEJTODV-UHFFFAOYSA-N
MW500.09 g/mol
LogP7.71
Rot. Bonds8

About 3-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole

3-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole (PubChem CID 172701910) has the molecular formula C31H34ClN3O and a molecular weight of 500.09 g/mol. Its IUPAC name is 3-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole
PubChem CID172701910
Molecular FormulaC31H34ClN3O
Molecular Weight500.09 g/mol
Exact Mass499.24
IUPAC Name3-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(CN4CCC(Cc5ccccc5)CC4)cc3)no2)cc1Cl
InChIInChI=1S/C31H34ClN3O/c1-22(2)18-27-12-13-28(20-29(27)32)31-33-30(34-36-31)26-10-8-25(9-11-26)21-35-16-14-24(15-17-35)19-23-6-4-3-5-7-23/h3-13,20,22,24H,14-19,21H2,1-2H3
InChIKeyDBNQQYXUEJTODV-UHFFFAOYSA-N
XLogP7.71
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.09
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-phenylpiperidine-4-carboxylic acid
CID 66574436
1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid
CID 70873175
1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(furan-2-ylmethyl)piperidine-4-carboxylic acid
CID 70873110
1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid;2-methylpropan-2-amine
CID 70873102
5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 42557787
1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 11978281
4-benzyl-1-[(4-methylphenyl)methyl]piperidine
CID 3498504
3-[5-[(4-benzylpiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenol
CID 110170900
4-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1-ethylcyclohexane-1-carboxylic acid
CID 123434440
5-[4-(azetidin-1-ylmethyl)phenyl]-3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 141206756
1-[[4-[5-[3-iodo-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(2-methoxyethoxymethyl)piperidine-4-carboxylic acid
CID 70911646
methyl 1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]methyl]azetidine-3-carboxylate
CID 68526578

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole (CID 172701910) is 3-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole is CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CCC(Cc5ccccc5)CC4)cc3)no2)cc1Cl.
What is the InChIKey of 3-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is DBNQQYXUEJTODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O/c1-22(2)18-27-12-13-28(20-29(27)32)31-33-30(34-36-31)26-10-8-25(9-11-26)21-35-16-14-24(15-17-35)19-23-6-4-3-5-7-23/h3-13,20,22,24H,14-19,21H2,1-2H3.
What are the key properties of 3-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole?
3-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 500.09 g/mol, XLogP of 7.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 172701910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).