(2S)-2-phenyl-2-phenylsulfanyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone

C25H24N4OS — CID 51926435

IUPAC(2S)-2-phenyl-2-phenylsulfanyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
SMILESO=C([C@@H](Sc1ccccc1)c1ccccc1)N1CCC[C@H](c2nnc3ccccn23)C1
InChIInChI=1S/C25H24N4OS/c30-25(23(19-10-3-1-4-11-19)31-21-13-5-2-6-14-21)28-16-9-12-20(18-28)24-27-26-22-15-7-8-17-29(22)24/h1-8,10-11,13-15,17,20,23H,9,12,16,18H2/t20-,23-/m0/s1
InChIKeyBDFXREAZFXKTPD-REWPJTCUSA-N
MW428.56 g/mol
LogP4.97
Rot. Bonds5

About (2S)-2-phenyl-2-phenylsulfanyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone

(2S)-2-phenyl-2-phenylsulfanyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone (PubChem CID 51926435) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is (2S)-2-phenyl-2-phenylsulfanyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-phenyl-2-phenylsulfanyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
PubChem CID51926435
Molecular FormulaC25H24N4OS
Molecular Weight428.56 g/mol
Exact Mass428.17
IUPAC Name(2S)-2-phenyl-2-phenylsulfanyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
SMILESO=C([C@@H](Sc1ccccc1)c1ccccc1)N1CCC[C@H](c2nnc3ccccn23)C1
InChIInChI=1S/C25H24N4OS/c30-25(23(19-10-3-1-4-11-19)31-21-13-5-2-6-14-21)28-16-9-12-20(18-28)24-27-26-22-15-7-8-17-29(22)24/h1-8,10-11,13-15,17,20,23H,9,12,16,18H2/t20-,23-/m0/s1
InChIKeyBDFXREAZFXKTPD-REWPJTCUSA-N
XLogP4.97
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-2-phenyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 110881752
N-[(2R)-1-oxo-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-2-yl]benzenesulfonamide
CID 42581584
1-[3-(methylamino)piperidin-1-yl]-2-phenyl-2-phenylsulfanylethanone
CID 119487480
1-phenyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanol
CID 111436337
2-(3,4-difluorophenyl)sulfanyl-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 51926473
(2-iodophenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 42896883
2-(4-methylphenyl)sulfanyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 131927097
propyl 3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate
CID 126823598
4-pyrrol-1-yl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one
CID 128963578
(3R)-N-(4-methylpentyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
CID 94030932
[2-(difluoromethoxy)phenyl]-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 51929159
N-[2-oxo-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]-4-phenylbenzamide
CID 78826881

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-2-phenylsulfanyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of (2S)-2-phenyl-2-phenylsulfanyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone (CID 51926435) is (2S)-2-phenyl-2-phenylsulfanyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for (2S)-2-phenyl-2-phenylsulfanyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for (2S)-2-phenyl-2-phenylsulfanyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone is O=C([C@@H](Sc1ccccc1)c1ccccc1)N1CCC[C@H](c2nnc3ccccn23)C1.
What is the InChIKey of (2S)-2-phenyl-2-phenylsulfanyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone?
The InChIKey is BDFXREAZFXKTPD-REWPJTCUSA-N. The full InChI is InChI=1S/C25H24N4OS/c30-25(23(19-10-3-1-4-11-19)31-21-13-5-2-6-14-21)28-16-9-12-20(18-28)24-27-26-22-15-7-8-17-29(22)24/h1-8,10-11,13-15,17,20,23H,9,12,16,18H2/t20-,23-/m0/s1.
What are the key properties of (2S)-2-phenyl-2-phenylsulfanyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone?
(2S)-2-phenyl-2-phenylsulfanyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone has a molecular weight of 428.56 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-2-phenylsulfanyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 51926435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).