3-benzyl-5-[1-[3-(1-methylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-1,2,4-oxadiazole

C29H38N4O3S — CID 11591735

IUPAC3-benzyl-5-[1-[3-(1-methylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-1,2,4-oxadiazole
SMILESCS(=O)(=O)N1CCC(C(CCN2CCC(c3nc(Cc4ccccc4)no3)CC2)c2ccccc2)CC1
InChIInChI=1S/C29H38N4O3S/c1-37(34,35)33-20-14-25(15-21-33)27(24-10-6-3-7-11-24)16-19-32-17-12-26(13-18-32)29-30-28(31-36-29)22-23-8-4-2-5-9-23/h2-11,25-27H,12-22H2,1H3
InChIKeyQUAMYHCTLWJHMI-UHFFFAOYSA-N
MW522.72 g/mol
LogP4.69
Rot. Bonds9

About 3-benzyl-5-[1-[3-(1-methylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-1,2,4-oxadiazole

3-benzyl-5-[1-[3-(1-methylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-1,2,4-oxadiazole (PubChem CID 11591735) has the molecular formula C29H38N4O3S and a molecular weight of 522.72 g/mol. Its IUPAC name is 3-benzyl-5-[1-[3-(1-methylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-benzyl-5-[1-[3-(1-methylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-1,2,4-oxadiazole
PubChem CID11591735
Molecular FormulaC29H38N4O3S
Molecular Weight522.72 g/mol
Exact Mass522.27
IUPAC Name3-benzyl-5-[1-[3-(1-methylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-1,2,4-oxadiazole
SMILESCS(=O)(=O)N1CCC(C(CCN2CCC(c3nc(Cc4ccccc4)no3)CC2)c2ccccc2)CC1
InChIInChI=1S/C29H38N4O3S/c1-37(34,35)33-20-14-25(15-21-33)27(24-10-6-3-7-11-24)16-19-32-17-12-26(13-18-32)29-30-28(31-36-29)22-23-8-4-2-5-9-23/h2-11,25-27H,12-22H2,1H3
InChIKeyQUAMYHCTLWJHMI-UHFFFAOYSA-N
XLogP4.69
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.72
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[1-[3-(1-methylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-benzyl-5-[1-[3-(1-methylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-1,2,4-oxadiazole (CID 11591735) is 3-benzyl-5-[1-[3-(1-methylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-benzyl-5-[1-[3-(1-methylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-benzyl-5-[1-[3-(1-methylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-1,2,4-oxadiazole is CS(=O)(=O)N1CCC(C(CCN2CCC(c3nc(Cc4ccccc4)no3)CC2)c2ccccc2)CC1.
What is the InChIKey of 3-benzyl-5-[1-[3-(1-methylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-1,2,4-oxadiazole?
The InChIKey is QUAMYHCTLWJHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3S/c1-37(34,35)33-20-14-25(15-21-33)27(24-10-6-3-7-11-24)16-19-32-17-12-26(13-18-32)29-30-28(31-36-29)22-23-8-4-2-5-9-23/h2-11,25-27H,12-22H2,1H3.
What are the key properties of 3-benzyl-5-[1-[3-(1-methylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-1,2,4-oxadiazole?
3-benzyl-5-[1-[3-(1-methylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-1,2,4-oxadiazole has a molecular weight of 522.72 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[1-[3-(1-methylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 11591735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).