5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole

C23H24FN5O3S2 — CID 57414344

IUPAC5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(C2CCN(c3ncnc4c(-c5ccc(S(C)(=O)=O)cc5F)csc34)CC2)n1
InChIInChI=1S/C23H24FN5O3S2/c1-13(2)21-27-23(32-28-21)14-6-8-29(9-7-14)22-20-19(25-12-26-22)17(11-33-20)16-5-4-15(10-18(16)24)34(3,30)31/h4-5,10-14H,6-9H2,1-3H3
InChIKeyNQYHXJDDWRBSLC-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.79
Rot. Bonds5

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

5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 57414344) has the molecular formula C23H24FN5O3S2 and a molecular weight of 501.61 g/mol. Its IUPAC name is 5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID57414344
Molecular FormulaC23H24FN5O3S2
Molecular Weight501.61 g/mol
Exact Mass501.13
IUPAC Name5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(C2CCN(c3ncnc4c(-c5ccc(S(C)(=O)=O)cc5F)csc34)CC2)n1
InChIInChI=1S/C23H24FN5O3S2/c1-13(2)21-27-23(32-28-21)14-6-8-29(9-7-14)22-20-19(25-12-26-22)17(11-33-20)16-5-4-15(10-18(16)24)34(3,30)31/h4-5,10-14H,6-9H2,1-3H3
InChIKeyNQYHXJDDWRBSLC-UHFFFAOYSA-N
XLogP4.79
TPSA102.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 57414344) is 5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(C2CCN(c3ncnc4c(-c5ccc(S(C)(=O)=O)cc5F)csc34)CC2)n1.
What is the InChIKey of 5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is NQYHXJDDWRBSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3S2/c1-13(2)21-27-23(32-28-21)14-6-8-29(9-7-14)22-20-19(25-12-26-22)17(11-33-20)16-5-4-15(10-18(16)24)34(3,30)31/h4-5,10-14H,6-9H2,1-3H3.
What are the key properties of 5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 501.61 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 57414344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).