2-[[(2R,5R)-5-methyl-4-[2-(triazol-2-yl)benzoyl]thiomorpholin-2-yl]methoxy]pyridine-3-carbonitrile

C21H20N6O2S — CID 71526233

IUPAC2-[[(2R,5R)-5-methyl-4-[2-(triazol-2-yl)benzoyl]thiomorpholin-2-yl]methoxy]pyridine-3-carbonitrile
SMILESC[C@@H]1CS[C@@H](COc2ncccc2C#N)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H20N6O2S/c1-15-14-30-17(13-29-20-16(11-22)5-4-8-23-20)12-26(15)21(28)18-6-2-3-7-19(18)27-24-9-10-25-27/h2-10,15,17H,12-14H2,1H3/t15-,17-/m1/s1
InChIKeyDWGAMXXEFBVYDK-NVXWUHKLSA-N
MW420.50 g/mol
LogP2.56
Rot. Bonds5

About 2-[[(2R,5R)-5-methyl-4-[2-(triazol-2-yl)benzoyl]thiomorpholin-2-yl]methoxy]pyridine-3-carbonitrile

2-[[(2R,5R)-5-methyl-4-[2-(triazol-2-yl)benzoyl]thiomorpholin-2-yl]methoxy]pyridine-3-carbonitrile (PubChem CID 71526233) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 2-[[(2R,5R)-5-methyl-4-[2-(triazol-2-yl)benzoyl]thiomorpholin-2-yl]methoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(2R,5R)-5-methyl-4-[2-(triazol-2-yl)benzoyl]thiomorpholin-2-yl]methoxy]pyridine-3-carbonitrile
PubChem CID71526233
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name2-[[(2R,5R)-5-methyl-4-[2-(triazol-2-yl)benzoyl]thiomorpholin-2-yl]methoxy]pyridine-3-carbonitrile
SMILESC[C@@H]1CS[C@@H](COc2ncccc2C#N)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H20N6O2S/c1-15-14-30-17(13-29-20-16(11-22)5-4-8-23-20)12-26(15)21(28)18-6-2-3-7-19(18)27-24-9-10-25-27/h2-10,15,17H,12-14H2,1H3/t15-,17-/m1/s1
InChIKeyDWGAMXXEFBVYDK-NVXWUHKLSA-N
XLogP2.56
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[(2R,5R)-5-methyl-4-[2-(triazol-2-yl)benzoyl]thiomorpholin-2-yl]methoxy]pyridine-3-carbonitrile with MolForge

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Related Compounds

[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 25127493
[(2S,3R)-2-methyl-3-(pyridin-2-yloxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 58488153
methyl 4-cyano-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 73673014
US9546152, example 1
CID 74222158
[(2R,5R)-2-methyl-5-[4-(trifluoromethyl)pyridin-2-yl]oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86291876
[(2R,5R)-5-[(4-iodo-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86291877
methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carboxylate
CID 118175279
[(2S,3R)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 71527606
[(2R,5R)-5-[(4-ethyl-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118736952
[(2R,5R)-5-[(4-ethynyl-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118736953
[(2R,5R)-2-methyl-5-[(4-methylsulfanyl-2-pyridinyl)oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118736955
[(2R,5R)-2-methyl-5-[(4-methylsulfonyl-2-pyridinyl)oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118736956

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,5R)-5-methyl-4-[2-(triazol-2-yl)benzoyl]thiomorpholin-2-yl]methoxy]pyridine-3-carbonitrile?
The IUPAC name of 2-[[(2R,5R)-5-methyl-4-[2-(triazol-2-yl)benzoyl]thiomorpholin-2-yl]methoxy]pyridine-3-carbonitrile (CID 71526233) is 2-[[(2R,5R)-5-methyl-4-[2-(triazol-2-yl)benzoyl]thiomorpholin-2-yl]methoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[(2R,5R)-5-methyl-4-[2-(triazol-2-yl)benzoyl]thiomorpholin-2-yl]methoxy]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[(2R,5R)-5-methyl-4-[2-(triazol-2-yl)benzoyl]thiomorpholin-2-yl]methoxy]pyridine-3-carbonitrile is C[C@@H]1CS[C@@H](COc2ncccc2C#N)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of 2-[[(2R,5R)-5-methyl-4-[2-(triazol-2-yl)benzoyl]thiomorpholin-2-yl]methoxy]pyridine-3-carbonitrile?
The InChIKey is DWGAMXXEFBVYDK-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-15-14-30-17(13-29-20-16(11-22)5-4-8-23-20)12-26(15)21(28)18-6-2-3-7-19(18)27-24-9-10-25-27/h2-10,15,17H,12-14H2,1H3/t15-,17-/m1/s1.
What are the key properties of 2-[[(2R,5R)-5-methyl-4-[2-(triazol-2-yl)benzoyl]thiomorpholin-2-yl]methoxy]pyridine-3-carbonitrile?
2-[[(2R,5R)-5-methyl-4-[2-(triazol-2-yl)benzoyl]thiomorpholin-2-yl]methoxy]pyridine-3-carbonitrile has a molecular weight of 420.50 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,5R)-5-methyl-4-[2-(triazol-2-yl)benzoyl]thiomorpholin-2-yl]methoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 71526233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).