2-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,3-benzoxazole

C25H21FN4O4S2 — CID 57415610

IUPAC2-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,3-benzoxazole
SMILESCS(=O)(=O)c1ccc(-c2csc3c(OC4CCN(c5nc6ccccc6o5)CC4)ncnc23)c(F)c1
InChIInChI=1S/C25H21FN4O4S2/c1-36(31,32)16-6-7-17(19(26)12-16)18-13-35-23-22(18)27-14-28-24(23)33-15-8-10-30(11-9-15)25-29-20-4-2-3-5-21(20)34-25/h2-7,12-15H,8-11H2,1H3
InChIKeyMQTPPUQXYHVPCJ-UHFFFAOYSA-N
MW524.60 g/mol
LogP5.09
Rot. Bonds5

About 2-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,3-benzoxazole

2-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,3-benzoxazole (PubChem CID 57415610) has the molecular formula C25H21FN4O4S2 and a molecular weight of 524.60 g/mol. Its IUPAC name is 2-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,3-benzoxazole
PubChem CID57415610
Molecular FormulaC25H21FN4O4S2
Molecular Weight524.60 g/mol
Exact Mass524.10
IUPAC Name2-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,3-benzoxazole
SMILESCS(=O)(=O)c1ccc(-c2csc3c(OC4CCN(c5nc6ccccc6o5)CC4)ncnc23)c(F)c1
InChIInChI=1S/C25H21FN4O4S2/c1-36(31,32)16-6-7-17(19(26)12-16)18-13-35-23-22(18)27-14-28-24(23)33-15-8-10-30(11-9-15)25-29-20-4-2-3-5-21(20)34-25/h2-7,12-15H,8-11H2,1H3
InChIKeyMQTPPUQXYHVPCJ-UHFFFAOYSA-N
XLogP5.09
TPSA98.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,3-benzoxazole (CID 57415610) is 2-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,3-benzoxazole is CS(=O)(=O)c1ccc(-c2csc3c(OC4CCN(c5nc6ccccc6o5)CC4)ncnc23)c(F)c1.
What is the InChIKey of 2-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,3-benzoxazole?
The InChIKey is MQTPPUQXYHVPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O4S2/c1-36(31,32)16-6-7-17(19(26)12-16)18-13-35-23-22(18)27-14-28-24(23)33-15-8-10-30(11-9-15)25-29-20-4-2-3-5-21(20)34-25/h2-7,12-15H,8-11H2,1H3.
What are the key properties of 2-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,3-benzoxazole?
2-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,3-benzoxazole has a molecular weight of 524.60 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 57415610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).