5-[(3R,4S)-3-fluoro-4-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

C24H26FN5O4S2 — CID 131985198

IUPAC5-[(3R,4S)-3-fluoro-4-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CC[C@@H](COc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)nc4s3)[C@@H](F)C2)n1
InChIInChI=1S/C24H26FN5O4S2/c1-14(2)21-28-23(34-29-21)30-11-10-16(18(25)12-30)13-33-24-27-20-9-8-19(26-22(20)35-24)15-4-6-17(7-5-15)36(3,31)32/h4-9,14,16,18H,10-13H2,1-3H3/t16-,18-/m0/s1
InChIKeyGORDFYNYDUTJMW-WMZOPIPTSA-N
MW531.64 g/mol
LogP4.51
Rot. Bonds7

About 5-[(3R,4S)-3-fluoro-4-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

5-[(3R,4S)-3-fluoro-4-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 131985198) has the molecular formula C24H26FN5O4S2 and a molecular weight of 531.64 g/mol. Its IUPAC name is 5-[(3R,4S)-3-fluoro-4-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3R,4S)-3-fluoro-4-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID131985198
Molecular FormulaC24H26FN5O4S2
Molecular Weight531.64 g/mol
Exact Mass531.14
IUPAC Name5-[(3R,4S)-3-fluoro-4-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CC[C@@H](COc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)nc4s3)[C@@H](F)C2)n1
InChIInChI=1S/C24H26FN5O4S2/c1-14(2)21-28-23(34-29-21)30-11-10-16(18(25)12-30)13-33-24-27-20-9-8-19(26-22(20)35-24)15-4-6-17(7-5-15)36(3,31)32/h4-9,14,16,18H,10-13H2,1-3H3/t16-,18-/m0/s1
InChIKeyGORDFYNYDUTJMW-WMZOPIPTSA-N
XLogP4.51
TPSA111.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4S)-3-fluoro-4-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(3R,4S)-3-fluoro-4-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 131985198) is 5-[(3R,4S)-3-fluoro-4-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3R,4S)-3-fluoro-4-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3R,4S)-3-fluoro-4-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(N2CC[C@@H](COc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)nc4s3)[C@@H](F)C2)n1.
What is the InChIKey of 5-[(3R,4S)-3-fluoro-4-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is GORDFYNYDUTJMW-WMZOPIPTSA-N. The full InChI is InChI=1S/C24H26FN5O4S2/c1-14(2)21-28-23(34-29-21)30-11-10-16(18(25)12-30)13-33-24-27-20-9-8-19(26-22(20)35-24)15-4-6-17(7-5-15)36(3,31)32/h4-9,14,16,18H,10-13H2,1-3H3/t16-,18-/m0/s1.
What are the key properties of 5-[(3R,4S)-3-fluoro-4-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[(3R,4S)-3-fluoro-4-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 531.64 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4S)-3-fluoro-4-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 131985198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).