5-[(1S)-1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;methane;sulfane

C46H68N8O2S4 — CID 159275795

IUPAC5-[(1S)-1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;methane;sulfane
SMILESC.C.Cc1cc(OC[C@H]2CCCN(C(C)c3ccc4sc(C)nc4n3)C2)cc(C)n1.Cc1cc(OC[C@H]2CCCN([C@@H](C)c3ccc4sc(C)nc4n3)C2)cc(C)n1.S.S
InChIInChI=1S/2C22H28N4OS.2CH4.2H2S/c2*1-14-10-19(11-15(2)23-14)27-13-18-6-5-9-26(12-18)16(3)20-7-8-21-22(25-20)24-17(4)28-21;;;;/h2*7-8,10-11,16,18H,5-6,9,12-13H2,1-4H3;2*1H4;2*1H2/t16?,18-;16-,18-;;;;/m00..../s1
InChIKeyKYHFPJLIGOJMAW-QTUKWHSJSA-N
MW893.37 g/mol
LogP11.22
Rot. Bonds10

About 5-[(1S)-1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;methane;sulfane

5-[(1S)-1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;methane;sulfane (PubChem CID 159275795) has the molecular formula C46H68N8O2S4 and a molecular weight of 893.37 g/mol. Its IUPAC name is 5-[(1S)-1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;methane;sulfane.

Molecular Properties

Compound Name5-[(1S)-1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;methane;sulfane
PubChem CID159275795
Molecular FormulaC46H68N8O2S4
Molecular Weight893.37 g/mol
Exact Mass892.43
IUPAC Name5-[(1S)-1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;methane;sulfane
SMILESC.C.Cc1cc(OC[C@H]2CCCN(C(C)c3ccc4sc(C)nc4n3)C2)cc(C)n1.Cc1cc(OC[C@H]2CCCN([C@@H](C)c3ccc4sc(C)nc4n3)C2)cc(C)n1.S.S
InChIInChI=1S/2C22H28N4OS.2CH4.2H2S/c2*1-14-10-19(11-15(2)23-14)27-13-18-6-5-9-26(12-18)16(3)20-7-8-21-22(25-20)24-17(4)28-21;;;;/h2*7-8,10-11,16,18H,5-6,9,12-13H2,1-4H3;2*1H4;2*1H2/t16?,18-;16-,18-;;;;/m00..../s1
InChIKeyKYHFPJLIGOJMAW-QTUKWHSJSA-N
XLogP11.22
TPSA102.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.37
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;methane;sulfane?
The IUPAC name of 5-[(1S)-1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;methane;sulfane (CID 159275795) is 5-[(1S)-1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;methane;sulfane.
What is the SMILES notation for 5-[(1S)-1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;methane;sulfane?
The canonical SMILES for 5-[(1S)-1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;methane;sulfane is C.C.Cc1cc(OC[C@H]2CCCN(C(C)c3ccc4sc(C)nc4n3)C2)cc(C)n1.Cc1cc(OC[C@H]2CCCN([C@@H](C)c3ccc4sc(C)nc4n3)C2)cc(C)n1.S.S.
What is the InChIKey of 5-[(1S)-1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;methane;sulfane?
The InChIKey is KYHFPJLIGOJMAW-QTUKWHSJSA-N. The full InChI is InChI=1S/2C22H28N4OS.2CH4.2H2S/c2*1-14-10-19(11-15(2)23-14)27-13-18-6-5-9-26(12-18)16(3)20-7-8-21-22(25-20)24-17(4)28-21;;;;/h2*7-8,10-11,16,18H,5-6,9,12-13H2,1-4H3;2*1H4;2*1H2/t16?,18-;16-,18-;;;;/m00..../s1.
What are the key properties of 5-[(1S)-1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;methane;sulfane?
5-[(1S)-1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;methane;sulfane has a molecular weight of 893.37 g/mol, XLogP of 11.22, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;5-[1-[(3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine;methane;sulfane is sourced from PubChem (CID 159275795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).