2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile

C21H20N6OS — CID 118167452

IUPAC2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H20N6OS/c1-15-6-7-17(29-20-12-16(13-22)8-9-23-20)14-26(15)21(28)18-4-2-3-5-19(18)27-24-10-11-25-27/h2-5,8-12,15,17H,6-7,14H2,1H3/t15-,17-/m1/s1
InChIKeyRUBZNQFRBGEBLL-NVXWUHKLSA-N
MW404.50 g/mol
LogP3.32
Rot. Bonds4

About 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile

2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile (PubChem CID 118167452) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile
PubChem CID118167452
Molecular FormulaC21H20N6OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC Name2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H20N6OS/c1-15-6-7-17(29-20-12-16(13-22)8-9-23-20)14-26(15)21(28)18-4-2-3-5-19(18)27-24-10-11-25-27/h2-5,8-12,15,17H,6-7,14H2,1H3/t15-,17-/m1/s1
InChIKeyRUBZNQFRBGEBLL-NVXWUHKLSA-N
XLogP3.32
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile with MolForge

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Related Compounds

methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carboxylate
CID 118175279
[(2R,5R)-5-methyl-2-(pyridin-2-ylsulfanylmethyl)thiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 71526327
2-{[(3R,6R)-1-{[2-fluoro-6-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}-6-methylpiperidin-3-yl]sulfanyl}pyridine-4-carbonitrile
CID 118167427
2-{[(3R,6R)-1-{[3-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}-6-methylpiperidin-3-yl]sulfanyl}pyridine-4-carbonitrile
CID 118167429
2-{[(3R,6R)-1-{[4-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}-6-methylpiperidin-3-yl]sulfanyl}pyridine-4-carbonitrile
CID 118167433
2-{[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}piperidin-3-yl]sulfanyl}-5-(trifluoromethyl)pyridine
CID 118167440
2-{[(3R,6R)-1-{[4-chloro-2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}-6-methylpiperidin-3-yl]sulfanyl}pyridine-4-carbonitrile
CID 118167418
2-{[(3R,6R)-6-methyl-1-{[2-(1-methyl-1H-pyrazol-4-yl)phenyl]carbonyl}piperidin-3-yl]sulfanyl}pyridine-4-carbonitrile
CID 118167430
2-({(3R,6R)-6-methyl-1-[(2-pyrrolidin-1-ylphenyl)carbonyl]piperidin-3-yl}sulfanyl)pyridine-4-carbonitrile
CID 118167434
2-{[(3R,6R)-1-{[5-bromo-2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}-6-methylpiperidin-3-yl]sulfanyl}pyridine-4-carbonitrile
CID 118167436
2-{[(3R,6R)-1-{[5-chloro-2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}-6-methylpiperidin-3-yl]sulfanyl}pyridine-4-carbonitrile
CID 118167438
2-{[(3R,6R)-6-Methyl-1-{[2-(2H-1,2,3-triazol-2-yl)thiophen-3-yl]carbonyl}piperidin-3-yl]sulfanyl}pyridine-4-carbonitrile
CID 118167442

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile (CID 118167452) is 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile is C[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The InChIKey is RUBZNQFRBGEBLL-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-15-6-7-17(29-20-12-16(13-22)8-9-23-20)14-26(15)21(28)18-4-2-3-5-19(18)27-24-10-11-25-27/h2-5,8-12,15,17H,6-7,14H2,1H3/t15-,17-/m1/s1.
What are the key properties of 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile?
2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile has a molecular weight of 404.50 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile is sourced from PubChem (CID 118167452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).