2-[(1R)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole

C24H29FN4O3 — CID 51625161

IUPAC2-[(1R)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESCOc1cc(C)c(CN2CCN([C@H](C)c3nnc(-c4ccc(F)cc4)o3)CC2)cc1OC
InChIInChI=1S/C24H29FN4O3/c1-16-13-21(30-3)22(31-4)14-19(16)15-28-9-11-29(12-10-28)17(2)23-26-27-24(32-23)18-5-7-20(25)8-6-18/h5-8,13-14,17H,9-12,15H2,1-4H3/t17-/m1/s1
InChIKeyFZIZGLYONPZGBE-QGZVFWFLSA-N
MW440.52 g/mol
LogP4.08
Rot. Bonds7

About 2-[(1R)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole

2-[(1R)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole (PubChem CID 51625161) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is 2-[(1R)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1R)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
PubChem CID51625161
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Name2-[(1R)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESCOc1cc(C)c(CN2CCN([C@H](C)c3nnc(-c4ccc(F)cc4)o3)CC2)cc1OC
InChIInChI=1S/C24H29FN4O3/c1-16-13-21(30-3)22(31-4)14-19(16)15-28-9-11-29(12-10-28)17(2)23-26-27-24(32-23)18-5-7-20(25)8-6-18/h5-8,13-14,17H,9-12,15H2,1-4H3/t17-/m1/s1
InChIKeyFZIZGLYONPZGBE-QGZVFWFLSA-N
XLogP4.08
TPSA63.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(1R)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole (CID 51625161) is 2-[(1R)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1R)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1R)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole is COc1cc(C)c(CN2CCN([C@H](C)c3nnc(-c4ccc(F)cc4)o3)CC2)cc1OC.
What is the InChIKey of 2-[(1R)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The InChIKey is FZIZGLYONPZGBE-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H29FN4O3/c1-16-13-21(30-3)22(31-4)14-19(16)15-28-9-11-29(12-10-28)17(2)23-26-27-24(32-23)18-5-7-20(25)8-6-18/h5-8,13-14,17H,9-12,15H2,1-4H3/t17-/m1/s1.
What are the key properties of 2-[(1R)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
2-[(1R)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole has a molecular weight of 440.52 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 51625161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).