3-[1-[6-fluoro-8-(3-fluoro-4-methylsulfonylphenyl)quinazolin-4-yl]piperidin-4-yl]-5-propan-2-yl-1,2,4-oxadiazole

C25H25F2N5O3S — CID 54673929

IUPAC3-[1-[6-fluoro-8-(3-fluoro-4-methylsulfonylphenyl)quinazolin-4-yl]piperidin-4-yl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(C2CCN(c3ncnc4c(-c5ccc(S(C)(=O)=O)c(F)c5)cc(F)cc34)CC2)no1
InChIInChI=1S/C25H25F2N5O3S/c1-14(2)25-30-23(31-35-25)15-6-8-32(9-7-15)24-19-12-17(26)11-18(22(19)28-13-29-24)16-4-5-21(20(27)10-16)36(3,33)34/h4-5,10-15H,6-9H2,1-3H3
InChIKeyQGHRDYGLDPIPCU-UHFFFAOYSA-N
MW513.57 g/mol
LogP4.87
Rot. Bonds5

About 3-[1-[6-fluoro-8-(3-fluoro-4-methylsulfonylphenyl)quinazolin-4-yl]piperidin-4-yl]-5-propan-2-yl-1,2,4-oxadiazole

3-[1-[6-fluoro-8-(3-fluoro-4-methylsulfonylphenyl)quinazolin-4-yl]piperidin-4-yl]-5-propan-2-yl-1,2,4-oxadiazole (PubChem CID 54673929) has the molecular formula C25H25F2N5O3S and a molecular weight of 513.57 g/mol. Its IUPAC name is 3-[1-[6-fluoro-8-(3-fluoro-4-methylsulfonylphenyl)quinazolin-4-yl]piperidin-4-yl]-5-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-[6-fluoro-8-(3-fluoro-4-methylsulfonylphenyl)quinazolin-4-yl]piperidin-4-yl]-5-propan-2-yl-1,2,4-oxadiazole
PubChem CID54673929
Molecular FormulaC25H25F2N5O3S
Molecular Weight513.57 g/mol
Exact Mass513.16
IUPAC Name3-[1-[6-fluoro-8-(3-fluoro-4-methylsulfonylphenyl)quinazolin-4-yl]piperidin-4-yl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(C2CCN(c3ncnc4c(-c5ccc(S(C)(=O)=O)c(F)c5)cc(F)cc34)CC2)no1
InChIInChI=1S/C25H25F2N5O3S/c1-14(2)25-30-23(31-35-25)15-6-8-32(9-7-15)24-19-12-17(26)11-18(22(19)28-13-29-24)16-4-5-21(20(27)10-16)36(3,33)34/h4-5,10-15H,6-9H2,1-3H3
InChIKeyQGHRDYGLDPIPCU-UHFFFAOYSA-N
XLogP4.87
TPSA102.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-fluoro-8-(3-fluoro-4-methylsulfonylphenyl)quinazolin-4-yl]piperidin-4-yl]-5-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[1-[6-fluoro-8-(3-fluoro-4-methylsulfonylphenyl)quinazolin-4-yl]piperidin-4-yl]-5-propan-2-yl-1,2,4-oxadiazole (CID 54673929) is 3-[1-[6-fluoro-8-(3-fluoro-4-methylsulfonylphenyl)quinazolin-4-yl]piperidin-4-yl]-5-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-[6-fluoro-8-(3-fluoro-4-methylsulfonylphenyl)quinazolin-4-yl]piperidin-4-yl]-5-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-[6-fluoro-8-(3-fluoro-4-methylsulfonylphenyl)quinazolin-4-yl]piperidin-4-yl]-5-propan-2-yl-1,2,4-oxadiazole is CC(C)c1nc(C2CCN(c3ncnc4c(-c5ccc(S(C)(=O)=O)c(F)c5)cc(F)cc34)CC2)no1.
What is the InChIKey of 3-[1-[6-fluoro-8-(3-fluoro-4-methylsulfonylphenyl)quinazolin-4-yl]piperidin-4-yl]-5-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is QGHRDYGLDPIPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O3S/c1-14(2)25-30-23(31-35-25)15-6-8-32(9-7-15)24-19-12-17(26)11-18(22(19)28-13-29-24)16-4-5-21(20(27)10-16)36(3,33)34/h4-5,10-15H,6-9H2,1-3H3.
What are the key properties of 3-[1-[6-fluoro-8-(3-fluoro-4-methylsulfonylphenyl)quinazolin-4-yl]piperidin-4-yl]-5-propan-2-yl-1,2,4-oxadiazole?
3-[1-[6-fluoro-8-(3-fluoro-4-methylsulfonylphenyl)quinazolin-4-yl]piperidin-4-yl]-5-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 513.57 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-fluoro-8-(3-fluoro-4-methylsulfonylphenyl)quinazolin-4-yl]piperidin-4-yl]-5-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 54673929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).