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

C21H22FN5O3S — CID 90398056

IUPAC(3S)-3-(2-fluoro-4-methylphenoxy)-1-[1-[3-(1,3-oxazol-5-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
SMILESCc1ccc(O[C@H]2CCN(C3CCN(c4nc(-c5cnco5)ns4)CC3)C2=O)c(F)c1
InChIInChI=1S/C21H22FN5O3S/c1-13-2-3-16(15(22)10-13)30-17-6-9-27(20(17)28)14-4-7-26(8-5-14)21-24-19(25-31-21)18-11-23-12-29-18/h2-3,10-12,14,17H,4-9H2,1H3/t17-/m0/s1
InChIKeyRVMTWBJJLJEEEN-KRWDZBQOSA-N
MW443.50 g/mol
LogP3.29
Rot. Bonds5

About (3S)-3-(2-fluoro-4-methylphenoxy)-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-methylphenoxy)-1-[1-[3-(1,3-oxazol-5-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 90398056) has the molecular formula C21H22FN5O3S and a molecular weight of 443.50 g/mol. Its IUPAC name is (3S)-3-(2-fluoro-4-methylphenoxy)-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-methylphenoxy)-1-[1-[3-(1,3-oxazol-5-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID90398056
Molecular FormulaC21H22FN5O3S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC Name(3S)-3-(2-fluoro-4-methylphenoxy)-1-[1-[3-(1,3-oxazol-5-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
SMILESCc1ccc(O[C@H]2CCN(C3CCN(c4nc(-c5cnco5)ns4)CC3)C2=O)c(F)c1
InChIInChI=1S/C21H22FN5O3S/c1-13-2-3-16(15(22)10-13)30-17-6-9-27(20(17)28)14-4-7-26(8-5-14)21-24-19(25-31-21)18-11-23-12-29-18/h2-3,10-12,14,17H,4-9H2,1H3/t17-/m0/s1
InChIKeyRVMTWBJJLJEEEN-KRWDZBQOSA-N
XLogP3.29
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3S)-3-(2-fluoro-4-methylphenoxy)-1-[1-[3-(1,3-oxazol-5-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-fluoro-4-methylphenoxy)-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-methylphenoxy)-1-[1-[3-(1,3-oxazol-5-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one (CID 90398056) is (3S)-3-(2-fluoro-4-methylphenoxy)-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-methylphenoxy)-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-methylphenoxy)-1-[1-[3-(1,3-oxazol-5-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one is Cc1ccc(O[C@H]2CCN(C3CCN(c4nc(-c5cnco5)ns4)CC3)C2=O)c(F)c1.
What is the InChIKey of (3S)-3-(2-fluoro-4-methylphenoxy)-1-[1-[3-(1,3-oxazol-5-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is RVMTWBJJLJEEEN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22FN5O3S/c1-13-2-3-16(15(22)10-13)30-17-6-9-27(20(17)28)14-4-7-26(8-5-14)21-24-19(25-31-21)18-11-23-12-29-18/h2-3,10-12,14,17H,4-9H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-3-(2-fluoro-4-methylphenoxy)-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-methylphenoxy)-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 443.50 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-fluoro-4-methylphenoxy)-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 90398056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).