1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanone

C23H26N6OS — CID 1429309

IUPAC1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)Cn1c2ccccc2n2c(SCc3cccnc3)nnc12
InChIInChI=1S/C23H26N6OS/c1-16-7-5-8-17(2)28(16)21(30)14-27-19-10-3-4-11-20(19)29-22(27)25-26-23(29)31-15-18-9-6-12-24-13-18/h3-4,6,9-13,16-17H,5,7-8,14-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyVJRWIOMMWRBMDP-IRXDYDNUSA-N
MW434.57 g/mol
LogP4.16
Rot. Bonds5

About 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanone

1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanone (PubChem CID 1429309) has the molecular formula C23H26N6OS and a molecular weight of 434.57 g/mol. Its IUPAC name is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanone
PubChem CID1429309
Molecular FormulaC23H26N6OS
Molecular Weight434.57 g/mol
Exact Mass434.19
IUPAC Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)Cn1c2ccccc2n2c(SCc3cccnc3)nnc12
InChIInChI=1S/C23H26N6OS/c1-16-7-5-8-17(2)28(16)21(30)14-27-19-10-3-4-11-20(19)29-22(27)25-26-23(29)31-15-18-9-6-12-24-13-18/h3-4,6,9-13,16-17H,5,7-8,14-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyVJRWIOMMWRBMDP-IRXDYDNUSA-N
XLogP4.16
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,6-dimethylpiperidin-1-yl)-2-(1-ethylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)ethanone
CID 4582644
2-[(4-benzyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1457647
N-cyclohexyl-2-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
CID 3227120
2-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 3227125
4-cyclopentyl-1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 1434258
2-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl]acetamide
CID 95807514
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41075438
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3214388
1-(2,6-dimethylpiperidin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 51140561
1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112775697
2-[(4-benzyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 1457718
N-(cyclopropylmethyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl]acetamide
CID 95807518

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanone?
The IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanone (CID 1429309) is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanone.
What is the SMILES notation for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanone?
The canonical SMILES for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanone is C[C@H]1CCC[C@H](C)N1C(=O)Cn1c2ccccc2n2c(SCc3cccnc3)nnc12.
What is the InChIKey of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanone?
The InChIKey is VJRWIOMMWRBMDP-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H26N6OS/c1-16-7-5-8-17(2)28(16)21(30)14-27-19-10-3-4-11-20(19)29-22(27)25-26-23(29)31-15-18-9-6-12-24-13-18/h3-4,6,9-13,16-17H,5,7-8,14-15H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanone?
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanone has a molecular weight of 434.57 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanone is sourced from PubChem (CID 1429309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).