5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfonyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine

C48H46F6N12O4S4 — CID 159033620

IUPAC5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfonyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine
SMILESCSc1ccc(-c2ccc3nc(O[C@@H](C)C4CCN(c5ncc(C(F)(F)F)cn5)CC4)sc3n2)cn1.C[C@H](Oc1nc2ccc(-c3ccc(S(C)(=O)=O)nc3)nc2s1)C1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C24H23F3N6O3S2.C24H23F3N6OS2/c1-14(15-7-9-33(10-8-15)22-29-12-17(13-30-22)24(25,26)27)36-23-32-19-5-4-18(31-21(19)37-23)16-3-6-20(28-11-16)38(2,34)35;1-14(15-7-9-33(10-8-15)22-29-12-17(13-30-22)24(25,26)27)34-23-32-19-5-4-18(31-21(19)36-23)16-3-6-20(35-2)28-11-16/h3-6,11-15H,7-10H2,1-2H3;3-6,11-15H,7-10H2,1-2H3/t2*14-/m00/s1
InChIKeyJVENEFXXQJIBNT-DXZWIFNPSA-N
MW1097.23 g/mol
LogP10.62
Rot. Bonds12

About 5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfonyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine

5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfonyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine (PubChem CID 159033620) has the molecular formula C48H46F6N12O4S4 and a molecular weight of 1097.23 g/mol. Its IUPAC name is 5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfonyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine.

Molecular Properties

Compound Name5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfonyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine
PubChem CID159033620
Molecular FormulaC48H46F6N12O4S4
Molecular Weight1097.23 g/mol
Exact Mass1096.26
IUPAC Name5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfonyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine
SMILESCSc1ccc(-c2ccc3nc(O[C@@H](C)C4CCN(c5ncc(C(F)(F)F)cn5)CC4)sc3n2)cn1.C[C@H](Oc1nc2ccc(-c3ccc(S(C)(=O)=O)nc3)nc2s1)C1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C24H23F3N6O3S2.C24H23F3N6OS2/c1-14(15-7-9-33(10-8-15)22-29-12-17(13-30-22)24(25,26)27)36-23-32-19-5-4-18(31-21(19)37-23)16-3-6-20(28-11-16)38(2,34)35;1-14(15-7-9-33(10-8-15)22-29-12-17(13-30-22)24(25,26)27)34-23-32-19-5-4-18(31-21(19)36-23)16-3-6-20(35-2)28-11-16/h3-6,11-15H,7-10H2,1-2H3;3-6,11-15H,7-10H2,1-2H3/t2*14-/m00/s1
InChIKeyJVENEFXXQJIBNT-DXZWIFNPSA-N
XLogP10.62
TPSA187.98 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.23
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze 5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfonyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfonyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine?
The IUPAC name of 5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfonyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine (CID 159033620) is 5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfonyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine.
What is the SMILES notation for 5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfonyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine?
The canonical SMILES for 5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfonyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine is CSc1ccc(-c2ccc3nc(O[C@@H](C)C4CCN(c5ncc(C(F)(F)F)cn5)CC4)sc3n2)cn1.C[C@H](Oc1nc2ccc(-c3ccc(S(C)(=O)=O)nc3)nc2s1)C1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfonyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine?
The InChIKey is JVENEFXXQJIBNT-DXZWIFNPSA-N. The full InChI is InChI=1S/C24H23F3N6O3S2.C24H23F3N6OS2/c1-14(15-7-9-33(10-8-15)22-29-12-17(13-30-22)24(25,26)27)36-23-32-19-5-4-18(31-21(19)37-23)16-3-6-20(28-11-16)38(2,34)35;1-14(15-7-9-33(10-8-15)22-29-12-17(13-30-22)24(25,26)27)34-23-32-19-5-4-18(31-21(19)36-23)16-3-6-20(35-2)28-11-16/h3-6,11-15H,7-10H2,1-2H3;3-6,11-15H,7-10H2,1-2H3/t2*14-/m00/s1.
What are the key properties of 5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfonyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine?
5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfonyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine has a molecular weight of 1097.23 g/mol, XLogP of 10.62, 12 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfonyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine is sourced from PubChem (CID 159033620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).