2-[6-[(3R)-3-fluoropiperidin-1-yl]-3-pyridinyl]-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine;6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-2-(2H-pyrrol-4-yl)thieno[2,3-b]pyridine;4-[2-(1-propylpyrazol-4-yl)-1,3-benzothiazol-6-yl]morpholin-3-one;4-propyl-1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-2-one;1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]piperidin-2-one
C101H107F2N23O4S5 — CID 158969021
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[6-[(3R)-3-fluoropiperidin-1-yl]-3-pyridinyl]-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine;6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-2-(2H-pyrrol-4-yl)thieno[2,3-b]pyridine;4-[2-(1-propylpyrazol-4-yl)-1,3-benzothiazol-6-yl]morpholin-3-one;4-propyl-1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-2-one;1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]piperidin-2-one
SMILESCCCN1CCN(c2ccc3nc(-c4ccc(N5CCCC5)nc4)sc3c2)C(=O)C1.CCCn1cc(-c2nc3ccc(N4CCOCC4=O)cc3s2)cn1.F[C@@H]1CCCN(c2ccc(-c3nc4ncc(N5CCCCC5)cc4s3)cn2)C1.F[C@@H]1CCN(c2ccc(-c3ccc4cc(C5=CCN=C5)sc4n3)cn2)C1.O=C1CCCCN1c1cnc2nc(-c3ccc(N4CCCC4)nc3)sc2c1
InChIInChI=1S/C23H27N5OS.C21H24FN5S.C20H17FN4S.C20H21N5OS.C17H18N4O2S/c1-2-9-26-12-13-28(22(29)16-26)18-6-7-19-20(14-18)30-23(25-19)17-5-8-21(24-15-17)27-10-3-4-11-27;22-16-5-4-10-27(14-16)19-7-6-15(12-23-19)21-25-20-18(28-21)11-17(13-24-20)26-8-2-1-3-9-26;21-16-6-8-25(12-16)19-4-2-14(11-23-19)17-3-1-13-9-18(26-20(13)24-17)15-5-7-22-10-15;26-18-5-1-2-10-25(18)15-11-16-19(22-13-15)23-20(27-16)14-6-7-17(21-12-14)24-8-3-4-9-24;1-2-5-20-10-12(9-18-20)17-19-14-4-3-13(8-15(14)24-17)21-6-7-23-11-16(21)22/h5-8,14-15H,2-4,9-13,16H2,1H3;6-7,11-13,16H,1-5,8-10,14H2;1-5,9-11,16H,6-8,12H2;6-7,11-13H,1-5,8-10H2;3-4,8-10H,2,5-7,11H2,1H3/t;2*16-;;/m.11../s1
InChIKeyJNOJRUCNMKDNMB-FAXBQKISSA-N
MW1905.45 g/mol
LogP19.88
Rot. Bonds18
About 2-[6-[(3R)-3-fluoropiperidin-1-yl]-3-pyridinyl]-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine;6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-2-(2H-pyrrol-4-yl)thieno[2,3-b]pyridine;4-[2-(1-propylpyrazol-4-yl)-1,3-benzothiazol-6-yl]morpholin-3-one;4-propyl-1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-2-one;1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]piperidin-2-one
2-[6-[(3R)-3-fluoropiperidin-1-yl]-3-pyridinyl]-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine;6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-2-(2H-pyrrol-4-yl)thieno[2,3-b]pyridine;4-[2-(1-propylpyrazol-4-yl)-1,3-benzothiazol-6-yl]morpholin-3-one;4-propyl-1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-2-one;1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]piperidin-2-one (PubChem CID 158969021) has the molecular formula C101H107F2N23O4S5 and a molecular weight of 1905.45 g/mol. Its IUPAC name is 2-[6-[(3R)-3-fluoropiperidin-1-yl]-3-pyridinyl]-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine;6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-2-(2H-pyrrol-4-yl)thieno[2,3-b]pyridine;4-[2-(1-propylpyrazol-4-yl)-1,3-benzothiazol-6-yl]morpholin-3-one;4-propyl-1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-2-one;1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]piperidin-2-one.
Molecular Properties
| Compound Name | 2-[6-[(3R)-3-fluoropiperidin-1-yl]-3-pyridinyl]-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine;6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-2-(2H-pyrrol-4-yl)thieno[2,3-b]pyridine;4-[2-(1-propylpyrazol-4-yl)-1,3-benzothiazol-6-yl]morpholin-3-one;4-propyl-1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-2-one;1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]piperidin-2-one |
|---|---|
| PubChem CID | 158969021 |
| Molecular Formula | C101H107F2N23O4S5 |
| Molecular Weight | 1905.45 g/mol |
| Exact Mass | 1903.74 |
| IUPAC Name | 2-[6-[(3R)-3-fluoropiperidin-1-yl]-3-pyridinyl]-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine;6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-2-(2H-pyrrol-4-yl)thieno[2,3-b]pyridine;4-[2-(1-propylpyrazol-4-yl)-1,3-benzothiazol-6-yl]morpholin-3-one;4-propyl-1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-2-one;1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]piperidin-2-one |
| SMILES | CCCN1CCN(c2ccc3nc(-c4ccc(N5CCCC5)nc4)sc3c2)C(=O)C1.CCCn1cc(-c2nc3ccc(N4CCOCC4=O)cc3s2)cn1.F[C@@H]1CCCN(c2ccc(-c3nc4ncc(N5CCCCC5)cc4s3)cn2)C1.F[C@@H]1CCN(c2ccc(-c3ccc4cc(C5=CCN=C5)sc4n3)cn2)C1.O=C1CCCCN1c1cnc2nc(-c3ccc(N4CCCC4)nc3)sc2c1 |
| InChI | InChI=1S/C23H27N5OS.C21H24FN5S.C20H17FN4S.C20H21N5OS.C17H18N4O2S/c1-2-9-26-12-13-28(22(29)16-26)18-6-7-19-20(14-18)30-23(25-19)17-5-8-21(24-15-17)27-10-3-4-11-27;22-16-5-4-10-27(14-16)19-7-6-15(12-23-19)21-25-20-18(28-21)11-17(13-24-20)26-8-2-1-3-9-26;21-16-6-8-25(12-16)19-4-2-14(11-23-19)17-3-1-13-9-18(26-20(13)24-17)15-5-7-22-10-15;26-18-5-1-2-10-25(18)15-11-16-19(22-13-15)23-20(27-16)14-6-7-17(21-12-14)24-8-3-4-9-24;1-2-5-20-10-12(9-18-20)17-19-14-4-3-13(8-15(14)24-17)21-6-7-23-11-16(21)22/h5-8,14-15H,2-4,9-13,16H2,1H3;6-7,11-13,16H,1-5,8-10,14H2;1-5,9-11,16H,6-8,12H2;6-7,11-13H,1-5,8-10H2;3-4,8-10H,2,5-7,11H2,1H3/t;2*16-;;/m.11../s1 |
| InChIKey | JNOJRUCNMKDNMB-FAXBQKISSA-N |
| XLogP | 19.88 |
| TPSA | 261.57 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 135 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1905.45 |
| LogP ≤ 5 | 19.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 29 |
Frequently Asked Questions
What is the IUPAC name of 2-[6-[(3R)-3-fluoropiperidin-1-yl]-3-pyridinyl]-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine;6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-2-(2H-pyrrol-4-yl)thieno[2,3-b]pyridine;4-[2-(1-propylpyrazol-4-yl)-1,3-benzothiazol-6-yl]morpholin-3-one;4-propyl-1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-2-one;1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]piperidin-2-one?
The IUPAC name of 2-[6-[(3R)-3-fluoropiperidin-1-yl]-3-pyridinyl]-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine;6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-2-(2H-pyrrol-4-yl)thieno[2,3-b]pyridine;4-[2-(1-propylpyrazol-4-yl)-1,3-benzothiazol-6-yl]morpholin-3-one;4-propyl-1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-2-one;1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]piperidin-2-one (CID 158969021) is 2-[6-[(3R)-3-fluoropiperidin-1-yl]-3-pyridinyl]-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine;6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-2-(2H-pyrrol-4-yl)thieno[2,3-b]pyridine;4-[2-(1-propylpyrazol-4-yl)-1,3-benzothiazol-6-yl]morpholin-3-one;4-propyl-1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-2-one;1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]piperidin-2-one.
What is the SMILES notation for 2-[6-[(3R)-3-fluoropiperidin-1-yl]-3-pyridinyl]-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine;6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-2-(2H-pyrrol-4-yl)thieno[2,3-b]pyridine;4-[2-(1-propylpyrazol-4-yl)-1,3-benzothiazol-6-yl]morpholin-3-one;4-propyl-1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-2-one;1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]piperidin-2-one?
The canonical SMILES for 2-[6-[(3R)-3-fluoropiperidin-1-yl]-3-pyridinyl]-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine;6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-2-(2H-pyrrol-4-yl)thieno[2,3-b]pyridine;4-[2-(1-propylpyrazol-4-yl)-1,3-benzothiazol-6-yl]morpholin-3-one;4-propyl-1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-2-one;1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]piperidin-2-one is CCCN1CCN(c2ccc3nc(-c4ccc(N5CCCC5)nc4)sc3c2)C(=O)C1.CCCn1cc(-c2nc3ccc(N4CCOCC4=O)cc3s2)cn1.F[C@@H]1CCCN(c2ccc(-c3nc4ncc(N5CCCCC5)cc4s3)cn2)C1.F[C@@H]1CCN(c2ccc(-c3ccc4cc(C5=CCN=C5)sc4n3)cn2)C1.O=C1CCCCN1c1cnc2nc(-c3ccc(N4CCCC4)nc3)sc2c1.
What is the InChIKey of 2-[6-[(3R)-3-fluoropiperidin-1-yl]-3-pyridinyl]-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine;6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-2-(2H-pyrrol-4-yl)thieno[2,3-b]pyridine;4-[2-(1-propylpyrazol-4-yl)-1,3-benzothiazol-6-yl]morpholin-3-one;4-propyl-1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-2-one;1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]piperidin-2-one?
The InChIKey is JNOJRUCNMKDNMB-FAXBQKISSA-N. The full InChI is InChI=1S/C23H27N5OS.C21H24FN5S.C20H17FN4S.C20H21N5OS.C17H18N4O2S/c1-2-9-26-12-13-28(22(29)16-26)18-6-7-19-20(14-18)30-23(25-19)17-5-8-21(24-15-17)27-10-3-4-11-27;22-16-5-4-10-27(14-16)19-7-6-15(12-23-19)21-25-20-18(28-21)11-17(13-24-20)26-8-2-1-3-9-26;21-16-6-8-25(12-16)19-4-2-14(11-23-19)17-3-1-13-9-18(26-20(13)24-17)15-5-7-22-10-15;26-18-5-1-2-10-25(18)15-11-16-19(22-13-15)23-20(27-16)14-6-7-17(21-12-14)24-8-3-4-9-24;1-2-5-20-10-12(9-18-20)17-19-14-4-3-13(8-15(14)24-17)21-6-7-23-11-16(21)22/h5-8,14-15H,2-4,9-13,16H2,1H3;6-7,11-13,16H,1-5,8-10,14H2;1-5,9-11,16H,6-8,12H2;6-7,11-13H,1-5,8-10H2;3-4,8-10H,2,5-7,11H2,1H3/t;2*16-;;/m.11../s1.
What are the key properties of 2-[6-[(3R)-3-fluoropiperidin-1-yl]-3-pyridinyl]-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine;6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-2-(2H-pyrrol-4-yl)thieno[2,3-b]pyridine;4-[2-(1-propylpyrazol-4-yl)-1,3-benzothiazol-6-yl]morpholin-3-one;4-propyl-1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-2-one;1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]piperidin-2-one?
2-[6-[(3R)-3-fluoropiperidin-1-yl]-3-pyridinyl]-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine;6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-2-(2H-pyrrol-4-yl)thieno[2,3-b]pyridine;4-[2-(1-propylpyrazol-4-yl)-1,3-benzothiazol-6-yl]morpholin-3-one;4-propyl-1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-2-one;1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]piperidin-2-one has a molecular weight of 1905.45 g/mol, XLogP of 19.88, 18 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3R)-3-fluoropiperidin-1-yl]-3-pyridinyl]-6-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine;6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-2-(2H-pyrrol-4-yl)thieno[2,3-b]pyridine;4-[2-(1-propylpyrazol-4-yl)-1,3-benzothiazol-6-yl]morpholin-3-one;4-propyl-1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-2-one;1-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]piperidin-2-one is sourced from PubChem (CID 158969021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158969021 — identifiers, structure, computed properties (public domain)
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