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

C24H22N4OS — CID 122653763

IUPAC2-[(3R,6R)-6-methyl-1-(2-phenylpyridine-3-carbonyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1cccnc1-c1ccccc1
InChIInChI=1S/C24H22N4OS/c1-17-9-10-20(30-22-14-18(15-25)11-13-26-22)16-28(17)24(29)21-8-5-12-27-23(21)19-6-3-2-4-7-19/h2-8,11-14,17,20H,9-10,16H2,1H3/t17-,20-/m1/s1
InChIKeyYMWJMODTHBPFOS-YLJYHZDGSA-N
MW414.53 g/mol
LogP4.80
Rot. Bonds4

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

2-[(3R,6R)-6-methyl-1-(2-phenylpyridine-3-carbonyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile (PubChem CID 122653763) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[(3R,6R)-6-methyl-1-(2-phenylpyridine-3-carbonyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-6-methyl-1-(2-phenylpyridine-3-carbonyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile
PubChem CID122653763
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name2-[(3R,6R)-6-methyl-1-(2-phenylpyridine-3-carbonyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1cccnc1-c1ccccc1
InChIInChI=1S/C24H22N4OS/c1-17-9-10-20(30-22-14-18(15-25)11-13-26-22)16-28(17)24(29)21-8-5-12-27-23(21)19-6-3-2-4-7-19/h2-8,11-14,17,20H,9-10,16H2,1H3/t17-,20-/m1/s1
InChIKeyYMWJMODTHBPFOS-YLJYHZDGSA-N
XLogP4.80
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-{2-[5-Cyano-2-methyl-6-(methylthio)pyridin-3-yl]-2-oxoethyl}-2-methylpyridinium bromide
CID 15496775
6-Methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile bromide
CID 15496776
N-cyclohexyl-N-methyl-2-propylsulfanylpyridine-3-carboxamide
CID 60165516
(2-Propylsulfanyl-3-pyridinyl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 60165658
N-(3,5-dimethylphenyl)-2-[(2-methyl-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
CID 9975965
N-(4-methylphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 9997084
N-(3,5-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 9997962
N-(3-methylphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 10337042
N-(3,5-dimethylphenyl)-2-[(2-methylsulfanyl-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
CID 10340669
2-[(2-cyano-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
CID 10362058
N-(3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-phenyl-propyl)-nicotinamide
CID 10457336
[2-[[5-[(4-Fluorophenyl)-(pyridin-2-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
CID 59446384

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-6-methyl-1-(2-phenylpyridine-3-carbonyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-6-methyl-1-(2-phenylpyridine-3-carbonyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile (CID 122653763) is 2-[(3R,6R)-6-methyl-1-(2-phenylpyridine-3-carbonyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-6-methyl-1-(2-phenylpyridine-3-carbonyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-6-methyl-1-(2-phenylpyridine-3-carbonyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile is C[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1cccnc1-c1ccccc1.
What is the InChIKey of 2-[(3R,6R)-6-methyl-1-(2-phenylpyridine-3-carbonyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The InChIKey is YMWJMODTHBPFOS-YLJYHZDGSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-17-9-10-20(30-22-14-18(15-25)11-13-26-22)16-28(17)24(29)21-8-5-12-27-23(21)19-6-3-2-4-7-19/h2-8,11-14,17,20H,9-10,16H2,1H3/t17-,20-/m1/s1.
What are the key properties of 2-[(3R,6R)-6-methyl-1-(2-phenylpyridine-3-carbonyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile?
2-[(3R,6R)-6-methyl-1-(2-phenylpyridine-3-carbonyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile has a molecular weight of 414.53 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-6-methyl-1-(2-phenylpyridine-3-carbonyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile is sourced from PubChem (CID 122653763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).