5-[4-[1-[[5-(5-methylsulfanyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(5-methylsulfonyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
C48H56N12O6S4 — CID 158831534
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[4-[1-[[5-(5-methylsulfanyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(5-methylsulfonyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCC(C(C)Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cn5)nc4s3)CC2)n1.CSc1ccc(-c2ccc3nc(OC(C)C4CCN(c5nc(C(C)C)no5)CC4)sc3n2)nc1
InChIInChI=1S/C24H28N6O4S2.C24H28N6O2S2/c1-14(2)21-28-23(34-29-21)30-11-9-16(10-12-30)15(3)33-24-27-20-8-7-19(26-22(20)35-24)18-6-5-17(13-25-18)36(4,31)32;1-14(2)21-28-23(32-29-21)30-11-9-16(10-12-30)15(3)31-24-27-20-8-7-19(26-22(20)34-24)18-6-5-17(33-4)13-25-18/h5-8,13-16H,9-12H2,1-4H3;5-8,13-16H,9-12H2,1-4H3
InChIKeyIXCKLWGUMRMCMB-UHFFFAOYSA-N
MW1025.32 g/mol
LogP10.01
Rot. Bonds14
About 5-[4-[1-[[5-(5-methylsulfanyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(5-methylsulfonyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
5-[4-[1-[[5-(5-methylsulfanyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(5-methylsulfonyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 158831534) has the molecular formula C48H56N12O6S4 and a molecular weight of 1025.32 g/mol. Its IUPAC name is 5-[4-[1-[[5-(5-methylsulfanyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(5-methylsulfonyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.
Molecular Properties
| Compound Name | 5-[4-[1-[[5-(5-methylsulfanyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(5-methylsulfonyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole |
|---|---|
| PubChem CID | 158831534 |
| Molecular Formula | C48H56N12O6S4 |
| Molecular Weight | 1025.32 g/mol |
| Exact Mass | 1024.33 |
| IUPAC Name | 5-[4-[1-[[5-(5-methylsulfanyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(5-methylsulfonyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole |
| SMILES | CC(C)c1noc(N2CCC(C(C)Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cn5)nc4s3)CC2)n1.CSc1ccc(-c2ccc3nc(OC(C)C4CCN(c5nc(C(C)C)no5)CC4)sc3n2)nc1 |
| InChI | InChI=1S/C24H28N6O4S2.C24H28N6O2S2/c1-14(2)21-28-23(34-29-21)30-11-9-16(10-12-30)15(3)33-24-27-20-8-7-19(26-22(20)35-24)18-6-5-17(13-25-18)36(4,31)32;1-14(2)21-28-23(32-29-21)30-11-9-16(10-12-30)15(3)31-24-27-20-8-7-19(26-22(20)34-24)18-6-5-17(33-4)13-25-18/h5-8,13-16H,9-12H2,1-4H3;5-8,13-16H,9-12H2,1-4H3 |
| InChIKey | IXCKLWGUMRMCMB-UHFFFAOYSA-N |
| XLogP | 10.01 |
| TPSA | 214.26 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 70 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1025.32 |
| LogP ≤ 5 | 10.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 21 |
Frequently Asked Questions
What is the IUPAC name of 5-[4-[1-[[5-(5-methylsulfanyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(5-methylsulfonyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[1-[[5-(5-methylsulfanyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(5-methylsulfonyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 158831534) is 5-[4-[1-[[5-(5-methylsulfanyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(5-methylsulfonyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[1-[[5-(5-methylsulfanyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(5-methylsulfonyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[1-[[5-(5-methylsulfanyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(5-methylsulfonyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(N2CCC(C(C)Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cn5)nc4s3)CC2)n1.CSc1ccc(-c2ccc3nc(OC(C)C4CCN(c5nc(C(C)C)no5)CC4)sc3n2)nc1.
What is the InChIKey of 5-[4-[1-[[5-(5-methylsulfanyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(5-methylsulfonyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is IXCKLWGUMRMCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4S2.C24H28N6O2S2/c1-14(2)21-28-23(34-29-21)30-11-9-16(10-12-30)15(3)33-24-27-20-8-7-19(26-22(20)35-24)18-6-5-17(13-25-18)36(4,31)32;1-14(2)21-28-23(32-29-21)30-11-9-16(10-12-30)15(3)31-24-27-20-8-7-19(26-22(20)34-24)18-6-5-17(33-4)13-25-18/h5-8,13-16H,9-12H2,1-4H3;5-8,13-16H,9-12H2,1-4H3.
What are the key properties of 5-[4-[1-[[5-(5-methylsulfanyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(5-methylsulfonyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[4-[1-[[5-(5-methylsulfanyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(5-methylsulfonyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 1025.32 g/mol, XLogP of 10.01, 14 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[[5-(5-methylsulfanyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(5-methylsulfonyl-2-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 158831534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158831534 — identifiers, structure, computed properties (public domain)
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