4-methylsulfanyl-2-[(3R)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carbonitrile

C21H20N6O2S — CID 144651700

IUPAC4-methylsulfanyl-2-[(3R)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carbonitrile
SMILESCSc1ccnc(O[C@@H]2CCCN(C(=O)c3ccccc3-n3nccn3)C2)c1C#N
InChIInChI=1S/C21H20N6O2S/c1-30-19-8-9-23-20(17(19)13-22)29-15-5-4-12-26(14-15)21(28)16-6-2-3-7-18(16)27-24-10-11-25-27/h2-3,6-11,15H,4-5,12,14H2,1H3/t15-/m1/s1
InChIKeyVUYUXSOITYEYCH-OAHLLOKOSA-N
MW420.50 g/mol
LogP2.94
Rot. Bonds5

About 4-methylsulfanyl-2-[(3R)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carbonitrile

4-methylsulfanyl-2-[(3R)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carbonitrile (PubChem CID 144651700) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(3R)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(3R)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carbonitrile
PubChem CID144651700
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name4-methylsulfanyl-2-[(3R)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carbonitrile
SMILESCSc1ccnc(O[C@@H]2CCCN(C(=O)c3ccccc3-n3nccn3)C2)c1C#N
InChIInChI=1S/C21H20N6O2S/c1-30-19-8-9-23-20(17(19)13-22)29-15-5-4-12-26(14-15)21(28)16-6-2-3-7-18(16)27-24-10-11-25-27/h2-3,6-11,15H,4-5,12,14H2,1H3/t15-/m1/s1
InChIKeyVUYUXSOITYEYCH-OAHLLOKOSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 145108171
methyl 4-(azetidin-1-yl)-2-[(3R)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 144651679
4-methyl-2-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carbonitrile
CID 123507857
2-[(3R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile
CID 144616252
[(3R)-3-[[4-(fluoromethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 144697983
[2-(triazol-2-yl)phenyl]-[(3R)-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 134503624
[3-[3-(2,2-difluoro-1-hydroxyethyl)imidazo[1,2-a]pyrazin-8-yl]oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 145108195
[2-(triazol-2-yl)phenyl]-[(3R)-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone
CID 126746578
(3-quinolin-8-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 143981180
[(3R)-3-quinolin-2-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 134153918
[(3R)-3-[(3-methyl-2-pyridinyl)oxy]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 130394208
S-[1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl] ethanethioate
CID 145108146

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(3R)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carbonitrile?
The IUPAC name of 4-methylsulfanyl-2-[(3R)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carbonitrile (CID 144651700) is 4-methylsulfanyl-2-[(3R)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carbonitrile.
What is the SMILES notation for 4-methylsulfanyl-2-[(3R)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carbonitrile?
The canonical SMILES for 4-methylsulfanyl-2-[(3R)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carbonitrile is CSc1ccnc(O[C@@H]2CCCN(C(=O)c3ccccc3-n3nccn3)C2)c1C#N.
What is the InChIKey of 4-methylsulfanyl-2-[(3R)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carbonitrile?
The InChIKey is VUYUXSOITYEYCH-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-30-19-8-9-23-20(17(19)13-22)29-15-5-4-12-26(14-15)21(28)16-6-2-3-7-18(16)27-24-10-11-25-27/h2-3,6-11,15H,4-5,12,14H2,1H3/t15-/m1/s1.
What are the key properties of 4-methylsulfanyl-2-[(3R)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carbonitrile?
4-methylsulfanyl-2-[(3R)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carbonitrile has a molecular weight of 420.50 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[(3R)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carbonitrile is sourced from PubChem (CID 144651700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).