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

C25H26FN5O3S2 — CID 57414481

IUPAC3-cyclopentyl-5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-1,2,4-oxadiazole
SMILESCS(=O)(=O)c1ccc(-c2csc3c(N4CCC(c5nc(C6CCCC6)no5)CC4)ncnc23)c(F)c1
InChIInChI=1S/C25H26FN5O3S2/c1-36(32,33)17-6-7-18(20(26)12-17)19-13-35-22-21(19)27-14-28-24(22)31-10-8-16(9-11-31)25-29-23(30-34-25)15-4-2-3-5-15/h6-7,12-16H,2-5,8-11H2,1H3
InChIKeyDRRMURIQJIPZNL-UHFFFAOYSA-N
MW527.65 g/mol
LogP5.33
Rot. Bonds5

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

3-cyclopentyl-5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-1,2,4-oxadiazole (PubChem CID 57414481) has the molecular formula C25H26FN5O3S2 and a molecular weight of 527.65 g/mol. Its IUPAC name is 3-cyclopentyl-5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-cyclopentyl-5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-1,2,4-oxadiazole
PubChem CID57414481
Molecular FormulaC25H26FN5O3S2
Molecular Weight527.65 g/mol
Exact Mass527.15
IUPAC Name3-cyclopentyl-5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-1,2,4-oxadiazole
SMILESCS(=O)(=O)c1ccc(-c2csc3c(N4CCC(c5nc(C6CCCC6)no5)CC4)ncnc23)c(F)c1
InChIInChI=1S/C25H26FN5O3S2/c1-36(32,33)17-6-7-18(20(26)12-17)19-13-35-22-21(19)27-14-28-24(22)31-10-8-16(9-11-31)25-29-23(30-34-25)15-4-2-3-5-15/h6-7,12-16H,2-5,8-11H2,1H3
InChIKeyDRRMURIQJIPZNL-UHFFFAOYSA-N
XLogP5.33
TPSA102.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-cyclopentyl-5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-1,2,4-oxadiazole (CID 57414481) is 3-cyclopentyl-5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-cyclopentyl-5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-cyclopentyl-5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-1,2,4-oxadiazole is CS(=O)(=O)c1ccc(-c2csc3c(N4CCC(c5nc(C6CCCC6)no5)CC4)ncnc23)c(F)c1.
What is the InChIKey of 3-cyclopentyl-5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-1,2,4-oxadiazole?
The InChIKey is DRRMURIQJIPZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3S2/c1-36(32,33)17-6-7-18(20(26)12-17)19-13-35-22-21(19)27-14-28-24(22)31-10-8-16(9-11-31)25-29-23(30-34-25)15-4-2-3-5-15/h6-7,12-16H,2-5,8-11H2,1H3.
What are the key properties of 3-cyclopentyl-5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-1,2,4-oxadiazole?
3-cyclopentyl-5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-1,2,4-oxadiazole has a molecular weight of 527.65 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 57414481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).