3-propan-2-yl-5-[4-[2,2,2-trifluoro-1-[[5-(6-methylsulfonyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole

C24H25F3N6O4S2 — CID 131985313

IUPAC3-propan-2-yl-5-[4-[2,2,2-trifluoro-1-[[5-(6-methylsulfonyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCC(C(Oc3nc4ccc(-c5ccc(S(C)(=O)=O)nc5)nc4s3)C(F)(F)F)CC2)n1
InChIInChI=1S/C24H25F3N6O4S2/c1-13(2)20-31-22(37-32-20)33-10-8-14(9-11-33)19(24(25,26)27)36-23-30-17-6-5-16(29-21(17)38-23)15-4-7-18(28-12-15)39(3,34)35/h4-7,12-14,19H,8-11H2,1-3H3
InChIKeyLMZYADUSIOGEBO-UHFFFAOYSA-N
MW582.63 g/mol
LogP4.89
Rot. Bonds7

About 3-propan-2-yl-5-[4-[2,2,2-trifluoro-1-[[5-(6-methylsulfonyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole

3-propan-2-yl-5-[4-[2,2,2-trifluoro-1-[[5-(6-methylsulfonyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole (PubChem CID 131985313) has the molecular formula C24H25F3N6O4S2 and a molecular weight of 582.63 g/mol. Its IUPAC name is 3-propan-2-yl-5-[4-[2,2,2-trifluoro-1-[[5-(6-methylsulfonyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-propan-2-yl-5-[4-[2,2,2-trifluoro-1-[[5-(6-methylsulfonyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole
PubChem CID131985313
Molecular FormulaC24H25F3N6O4S2
Molecular Weight582.63 g/mol
Exact Mass582.13
IUPAC Name3-propan-2-yl-5-[4-[2,2,2-trifluoro-1-[[5-(6-methylsulfonyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCC(C(Oc3nc4ccc(-c5ccc(S(C)(=O)=O)nc5)nc4s3)C(F)(F)F)CC2)n1
InChIInChI=1S/C24H25F3N6O4S2/c1-13(2)20-31-22(37-32-20)33-10-8-14(9-11-33)19(24(25,26)27)36-23-30-17-6-5-16(29-21(17)38-23)15-4-7-18(28-12-15)39(3,34)35/h4-7,12-14,19H,8-11H2,1-3H3
InChIKeyLMZYADUSIOGEBO-UHFFFAOYSA-N
XLogP4.89
TPSA124.20 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5-[4-[2,2,2-trifluoro-1-[[5-(6-methylsulfonyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-propan-2-yl-5-[4-[2,2,2-trifluoro-1-[[5-(6-methylsulfonyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole (CID 131985313) is 3-propan-2-yl-5-[4-[2,2,2-trifluoro-1-[[5-(6-methylsulfonyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-propan-2-yl-5-[4-[2,2,2-trifluoro-1-[[5-(6-methylsulfonyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-propan-2-yl-5-[4-[2,2,2-trifluoro-1-[[5-(6-methylsulfonyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole is CC(C)c1noc(N2CCC(C(Oc3nc4ccc(-c5ccc(S(C)(=O)=O)nc5)nc4s3)C(F)(F)F)CC2)n1.
What is the InChIKey of 3-propan-2-yl-5-[4-[2,2,2-trifluoro-1-[[5-(6-methylsulfonyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole?
The InChIKey is LMZYADUSIOGEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O4S2/c1-13(2)20-31-22(37-32-20)33-10-8-14(9-11-33)19(24(25,26)27)36-23-30-17-6-5-16(29-21(17)38-23)15-4-7-18(28-12-15)39(3,34)35/h4-7,12-14,19H,8-11H2,1-3H3.
What are the key properties of 3-propan-2-yl-5-[4-[2,2,2-trifluoro-1-[[5-(6-methylsulfonyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole?
3-propan-2-yl-5-[4-[2,2,2-trifluoro-1-[[5-(6-methylsulfonyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole has a molecular weight of 582.63 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5-[4-[2,2,2-trifluoro-1-[[5-(6-methylsulfonyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 131985313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).