3-(3-fluoro-4-methylphenyl)-5-[1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole

C21H21FN6OS — CID 78848814

IUPAC3-(3-fluoro-4-methylphenyl)-5-[1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C(C)N3CCN(c4ncnc5sccc45)CC3)n2)cc1F
InChIInChI=1S/C21H21FN6OS/c1-13-3-4-15(11-17(13)22)18-25-20(29-26-18)14(2)27-6-8-28(9-7-27)19-16-5-10-30-21(16)24-12-23-19/h3-5,10-12,14H,6-9H2,1-2H3
InChIKeyAVILPJMEALTLGN-UHFFFAOYSA-N
MW424.51 g/mol
LogP4.07
Rot. Bonds4

About 3-(3-fluoro-4-methylphenyl)-5-[1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole

3-(3-fluoro-4-methylphenyl)-5-[1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole (PubChem CID 78848814) has the molecular formula C21H21FN6OS and a molecular weight of 424.51 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-5-[1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-5-[1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole
PubChem CID78848814
Molecular FormulaC21H21FN6OS
Molecular Weight424.51 g/mol
Exact Mass424.15
IUPAC Name3-(3-fluoro-4-methylphenyl)-5-[1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C(C)N3CCN(c4ncnc5sccc45)CC3)n2)cc1F
InChIInChI=1S/C21H21FN6OS/c1-13-3-4-15(11-17(13)22)18-25-20(29-26-18)14(2)27-6-8-28(9-7-27)19-16-5-10-30-21(16)24-12-23-19/h3-5,10-12,14H,6-9H2,1-2H3
InChIKeyAVILPJMEALTLGN-UHFFFAOYSA-N
XLogP4.07
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole (CID 78848814) is 3-(3-fluoro-4-methylphenyl)-5-[1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-5-[1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-5-[1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole is Cc1ccc(-c2noc(C(C)N3CCN(c4ncnc5sccc45)CC3)n2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-5-[1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole?
The InChIKey is AVILPJMEALTLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6OS/c1-13-3-4-15(11-17(13)22)18-25-20(29-26-18)14(2)27-6-8-28(9-7-27)19-16-5-10-30-21(16)24-12-23-19/h3-5,10-12,14H,6-9H2,1-2H3.
What are the key properties of 3-(3-fluoro-4-methylphenyl)-5-[1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole?
3-(3-fluoro-4-methylphenyl)-5-[1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole has a molecular weight of 424.51 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-5-[1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 78848814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).