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

C24H26FN5O3S2 — CID 57414479

IUPAC3-tert-butyl-5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(C2CCN(c3ncnc4c(-c5ccc(S(C)(=O)=O)cc5F)csc34)CC2)n1
InChIInChI=1S/C24H26FN5O3S2/c1-24(2,3)23-28-22(33-29-23)14-7-9-30(10-8-14)21-20-19(26-13-27-21)17(12-34-20)16-6-5-15(11-18(16)25)35(4,31)32/h5-6,11-14H,7-10H2,1-4H3
InChIKeyIUTILZSJCRCBOQ-UHFFFAOYSA-N
MW515.64 g/mol
LogP4.97
Rot. Bonds4

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

3-tert-butyl-5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-1,2,4-oxadiazole (PubChem CID 57414479) has the molecular formula C24H26FN5O3S2 and a molecular weight of 515.64 g/mol. Its IUPAC name is 3-tert-butyl-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-tert-butyl-5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-1,2,4-oxadiazole
PubChem CID57414479
Molecular FormulaC24H26FN5O3S2
Molecular Weight515.64 g/mol
Exact Mass515.15
IUPAC Name3-tert-butyl-5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(C2CCN(c3ncnc4c(-c5ccc(S(C)(=O)=O)cc5F)csc34)CC2)n1
InChIInChI=1S/C24H26FN5O3S2/c1-24(2,3)23-28-22(33-29-23)14-7-9-30(10-8-14)21-20-19(26-13-27-21)17(12-34-20)16-6-5-15(11-18(16)25)35(4,31)32/h5-6,11-14H,7-10H2,1-4H3
InChIKeyIUTILZSJCRCBOQ-UHFFFAOYSA-N
XLogP4.97
TPSA102.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-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-tert-butyl-5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-1,2,4-oxadiazole (CID 57414479) is 3-tert-butyl-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-tert-butyl-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-tert-butyl-5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-1,2,4-oxadiazole is CC(C)(C)c1noc(C2CCN(c3ncnc4c(-c5ccc(S(C)(=O)=O)cc5F)csc34)CC2)n1.
What is the InChIKey of 3-tert-butyl-5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-1,2,4-oxadiazole?
The InChIKey is IUTILZSJCRCBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3S2/c1-24(2,3)23-28-22(33-29-23)14-7-9-30(10-8-14)21-20-19(26-13-27-21)17(12-34-20)16-6-5-15(11-18(16)25)35(4,31)32/h5-6,11-14H,7-10H2,1-4H3.
What are the key properties of 3-tert-butyl-5-[1-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]-1,2,4-oxadiazole?
3-tert-butyl-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 515.64 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-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 57414479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).