3-propan-2-yl-5-[4-[7-(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole

C23H21F4N5O4S2 — CID 88926523

IUPAC3-propan-2-yl-5-[4-[7-(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCC(Oc3ncnc4c(-c5c(F)c(F)c(S(C)(=O)=O)c(F)c5F)csc34)CC2)n1
InChIInChI=1S/C23H21F4N5O4S2/c1-10(2)21-30-23(36-31-21)32-6-4-11(5-7-32)35-22-19-18(28-9-29-22)12(8-37-19)13-14(24)16(26)20(38(3,33)34)17(27)15(13)25/h8-11H,4-7H2,1-3H3
InChIKeyQPDGJFZCYYEUFZ-UHFFFAOYSA-N
MW571.58 g/mol
LogP4.87
Rot. Bonds6

About 3-propan-2-yl-5-[4-[7-(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole

3-propan-2-yl-5-[4-[7-(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole (PubChem CID 88926523) has the molecular formula C23H21F4N5O4S2 and a molecular weight of 571.58 g/mol. Its IUPAC name is 3-propan-2-yl-5-[4-[7-(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-propan-2-yl-5-[4-[7-(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole
PubChem CID88926523
Molecular FormulaC23H21F4N5O4S2
Molecular Weight571.58 g/mol
Exact Mass571.10
IUPAC Name3-propan-2-yl-5-[4-[7-(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCC(Oc3ncnc4c(-c5c(F)c(F)c(S(C)(=O)=O)c(F)c5F)csc34)CC2)n1
InChIInChI=1S/C23H21F4N5O4S2/c1-10(2)21-30-23(36-31-21)32-6-4-11(5-7-32)35-22-19-18(28-9-29-22)12(8-37-19)13-14(24)16(26)20(38(3,33)34)17(27)15(13)25/h8-11H,4-7H2,1-3H3
InChIKeyQPDGJFZCYYEUFZ-UHFFFAOYSA-N
XLogP4.87
TPSA111.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.58
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5-[4-[7-(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-propan-2-yl-5-[4-[7-(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole (CID 88926523) is 3-propan-2-yl-5-[4-[7-(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-propan-2-yl-5-[4-[7-(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-propan-2-yl-5-[4-[7-(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole is CC(C)c1noc(N2CCC(Oc3ncnc4c(-c5c(F)c(F)c(S(C)(=O)=O)c(F)c5F)csc34)CC2)n1.
What is the InChIKey of 3-propan-2-yl-5-[4-[7-(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole?
The InChIKey is QPDGJFZCYYEUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O4S2/c1-10(2)21-30-23(36-31-21)32-6-4-11(5-7-32)35-22-19-18(28-9-29-22)12(8-37-19)13-14(24)16(26)20(38(3,33)34)17(27)15(13)25/h8-11H,4-7H2,1-3H3.
What are the key properties of 3-propan-2-yl-5-[4-[7-(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole?
3-propan-2-yl-5-[4-[7-(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole has a molecular weight of 571.58 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5-[4-[7-(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 88926523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).