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

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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).