(3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1,3-oxazol-5-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one

C21H22FN5O5S2 — CID 90388825

IUPAC(3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1,3-oxazol-5-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(O[C@H]2CCN(C3CCN(c4nc(-c5cnco5)ns4)CC3)C2=O)c(F)c1
InChIInChI=1S/C21H22FN5O5S2/c1-34(29,30)14-2-3-16(15(22)10-14)32-17-6-9-27(20(17)28)13-4-7-26(8-5-13)21-24-19(25-33-21)18-11-23-12-31-18/h2-3,10-13,17H,4-9H2,1H3/t17-/m0/s1
InChIKeyZUQHSVLZVHPXIM-KRWDZBQOSA-N
MW507.57 g/mol
LogP2.38
Rot. Bonds6

About (3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1,3-oxazol-5-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one

(3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1,3-oxazol-5-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 90388825) has the molecular formula C21H22FN5O5S2 and a molecular weight of 507.57 g/mol. Its IUPAC name is (3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1,3-oxazol-5-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1,3-oxazol-5-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID90388825
Molecular FormulaC21H22FN5O5S2
Molecular Weight507.57 g/mol
Exact Mass507.10
IUPAC Name(3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1,3-oxazol-5-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(O[C@H]2CCN(C3CCN(c4nc(-c5cnco5)ns4)CC3)C2=O)c(F)c1
InChIInChI=1S/C21H22FN5O5S2/c1-34(29,30)14-2-3-16(15(22)10-14)32-17-6-9-27(20(17)28)13-4-7-26(8-5-13)21-24-19(25-33-21)18-11-23-12-31-18/h2-3,10-13,17H,4-9H2,1H3/t17-/m0/s1
InChIKeyZUQHSVLZVHPXIM-KRWDZBQOSA-N
XLogP2.38
TPSA118.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1,3-oxazol-5-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1,3-oxazol-5-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one (CID 90388825) is (3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1,3-oxazol-5-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1,3-oxazol-5-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1,3-oxazol-5-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one is CS(=O)(=O)c1ccc(O[C@H]2CCN(C3CCN(c4nc(-c5cnco5)ns4)CC3)C2=O)c(F)c1.
What is the InChIKey of (3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1,3-oxazol-5-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is ZUQHSVLZVHPXIM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22FN5O5S2/c1-34(29,30)14-2-3-16(15(22)10-14)32-17-6-9-27(20(17)28)13-4-7-26(8-5-13)21-24-19(25-33-21)18-11-23-12-31-18/h2-3,10-13,17H,4-9H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1,3-oxazol-5-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one?
(3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1,3-oxazol-5-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 507.57 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1,3-oxazol-5-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 90388825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).