3-methyl-2-[(3R,6R)-6-methyl-1-[3-(1,3-thiazol-2-yl)thiophene-2-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile

C21H20N4O2S2 — CID 74222663

IUPAC3-methyl-2-[(3R,6R)-6-methyl-1-[3-(1,3-thiazol-2-yl)thiophene-2-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2sccc2-c2nccs2)C1
InChIInChI=1S/C21H20N4O2S2/c1-13-3-4-16(27-19-14(2)15(11-22)5-7-23-19)12-25(13)21(26)18-17(6-9-28-18)20-24-8-10-29-20/h5-10,13,16H,3-4,12H2,1-2H3/t13-,16-/m1/s1
InChIKeyNVGWQYBFPMCEJP-CZUORRHYSA-N
MW424.55 g/mol
LogP4.52
Rot. Bonds4

About 3-methyl-2-[(3R,6R)-6-methyl-1-[3-(1,3-thiazol-2-yl)thiophene-2-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile

3-methyl-2-[(3R,6R)-6-methyl-1-[3-(1,3-thiazol-2-yl)thiophene-2-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 74222663) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 3-methyl-2-[(3R,6R)-6-methyl-1-[3-(1,3-thiazol-2-yl)thiophene-2-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-[(3R,6R)-6-methyl-1-[3-(1,3-thiazol-2-yl)thiophene-2-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile
PubChem CID74222663
Molecular FormulaC21H20N4O2S2
Molecular Weight424.55 g/mol
Exact Mass424.10
IUPAC Name3-methyl-2-[(3R,6R)-6-methyl-1-[3-(1,3-thiazol-2-yl)thiophene-2-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2sccc2-c2nccs2)C1
InChIInChI=1S/C21H20N4O2S2/c1-13-3-4-16(27-19-14(2)15(11-22)5-7-23-19)12-25(13)21(26)18-17(6-9-28-18)20-24-8-10-29-20/h5-10,13,16H,3-4,12H2,1-2H3/t13-,16-/m1/s1
InChIKeyNVGWQYBFPMCEJP-CZUORRHYSA-N
XLogP4.52
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

CID 74221903
CID 74221903
CID 73603964
CID 73603964
CID 74222405
CID 74222405
CID 74222489
CID 74222489
CID 74222491
CID 74222491
CID 74222580
CID 74222580
CID 74222581
CID 74222581
CID 71526300
CID 71526300
CID 71526390
CID 71526390
CID 74222488
CID 74222488
CID 74222667
CID 74222667
CID 74221809
CID 74221809

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3R,6R)-6-methyl-1-[3-(1,3-thiazol-2-yl)thiophene-2-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 3-methyl-2-[(3R,6R)-6-methyl-1-[3-(1,3-thiazol-2-yl)thiophene-2-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile (CID 74222663) is 3-methyl-2-[(3R,6R)-6-methyl-1-[3-(1,3-thiazol-2-yl)thiophene-2-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 3-methyl-2-[(3R,6R)-6-methyl-1-[3-(1,3-thiazol-2-yl)thiophene-2-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 3-methyl-2-[(3R,6R)-6-methyl-1-[3-(1,3-thiazol-2-yl)thiophene-2-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile is Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2sccc2-c2nccs2)C1.
What is the InChIKey of 3-methyl-2-[(3R,6R)-6-methyl-1-[3-(1,3-thiazol-2-yl)thiophene-2-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The InChIKey is NVGWQYBFPMCEJP-CZUORRHYSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-13-3-4-16(27-19-14(2)15(11-22)5-7-23-19)12-25(13)21(26)18-17(6-9-28-18)20-24-8-10-29-20/h5-10,13,16H,3-4,12H2,1-2H3/t13-,16-/m1/s1.
What are the key properties of 3-methyl-2-[(3R,6R)-6-methyl-1-[3-(1,3-thiazol-2-yl)thiophene-2-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
3-methyl-2-[(3R,6R)-6-methyl-1-[3-(1,3-thiazol-2-yl)thiophene-2-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile has a molecular weight of 424.55 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3R,6R)-6-methyl-1-[3-(1,3-thiazol-2-yl)thiophene-2-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 74222663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).