2-[(1S)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole

C23H27FN4O2 — CID 8972112

IUPAC2-[(1S)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(F)cc1CN1CCN([C@@H](C)c2nnc(-c3cccc(C)c3)o2)CC1
InChIInChI=1S/C23H27FN4O2/c1-16-5-4-6-18(13-16)23-26-25-22(30-23)17(2)28-11-9-27(10-12-28)15-19-14-20(24)7-8-21(19)29-3/h4-8,13-14,17H,9-12,15H2,1-3H3/t17-/m0/s1
InChIKeyRAFPXLAIFFDWLX-KRWDZBQOSA-N
MW410.49 g/mol
LogP4.07
Rot. Bonds6

About 2-[(1S)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole

2-[(1S)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole (PubChem CID 8972112) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 2-[(1S)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1S)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
PubChem CID8972112
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name2-[(1S)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(F)cc1CN1CCN([C@@H](C)c2nnc(-c3cccc(C)c3)o2)CC1
InChIInChI=1S/C23H27FN4O2/c1-16-5-4-6-18(13-16)23-26-25-22(30-23)17(2)28-11-9-27(10-12-28)15-19-14-20(24)7-8-21(19)29-3/h4-8,13-14,17H,9-12,15H2,1-3H3/t17-/m0/s1
InChIKeyRAFPXLAIFFDWLX-KRWDZBQOSA-N
XLogP4.07
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(1S)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole (CID 8972112) is 2-[(1S)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1S)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1S)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole is COc1ccc(F)cc1CN1CCN([C@@H](C)c2nnc(-c3cccc(C)c3)o2)CC1.
What is the InChIKey of 2-[(1S)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is RAFPXLAIFFDWLX-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-16-5-4-6-18(13-16)23-26-25-22(30-23)17(2)28-11-9-27(10-12-28)15-19-14-20(24)7-8-21(19)29-3/h4-8,13-14,17H,9-12,15H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
2-[(1S)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 410.49 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 8972112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).