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

C19H25N5OS — CID 4582644

IUPAC1-(2,6-dimethylpiperidin-1-yl)-2-(1-ethylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)ethanone
SMILESCCSc1nnc2n(CC(=O)N3C(C)CCCC3C)c3ccccc3n12
InChIInChI=1S/C19H25N5OS/c1-4-26-19-21-20-18-22(15-10-5-6-11-16(15)24(18)19)12-17(25)23-13(2)8-7-9-14(23)3/h5-6,10-11,13-14H,4,7-9,12H2,1-3H3
InChIKeyIKXRTENKRTYIFC-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.59
Rot. Bonds4

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

1-(2,6-dimethylpiperidin-1-yl)-2-(1-ethylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)ethanone (PubChem CID 4582644) has the molecular formula C19H25N5OS and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-(2,6-dimethylpiperidin-1-yl)-2-(1-ethylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(2,6-dimethylpiperidin-1-yl)-2-(1-ethylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)ethanone
PubChem CID4582644
Molecular FormulaC19H25N5OS
Molecular Weight371.51 g/mol
Exact Mass371.18
IUPAC Name1-(2,6-dimethylpiperidin-1-yl)-2-(1-ethylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)ethanone
SMILESCCSc1nnc2n(CC(=O)N3C(C)CCCC3C)c3ccccc3n12
InChIInChI=1S/C19H25N5OS/c1-4-26-19-21-20-18-22(15-10-5-6-11-16(15)24(18)19)12-17(25)23-13(2)8-7-9-14(23)3/h5-6,10-11,13-14H,4,7-9,12H2,1-3H3
InChIKeyIKXRTENKRTYIFC-UHFFFAOYSA-N
XLogP3.59
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
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
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
4-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55311099
1-(2,6-dimethylpiperidin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 51140561
ethyl 2-[[4-[2-(cyclohexylamino)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetate
CID 1429272
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-ethyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]acetamide
CID 2772756
N-cyclohexyl-2-[1-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide
CID 1429293
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-(2,6-dimethylpiperidin-1-yl)-2-(1-ethylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)ethanone?
The IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-(1-ethylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)ethanone (CID 4582644) is 1-(2,6-dimethylpiperidin-1-yl)-2-(1-ethylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)ethanone.
What is the SMILES notation for 1-(2,6-dimethylpiperidin-1-yl)-2-(1-ethylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)ethanone?
The canonical SMILES for 1-(2,6-dimethylpiperidin-1-yl)-2-(1-ethylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)ethanone is CCSc1nnc2n(CC(=O)N3C(C)CCCC3C)c3ccccc3n12.
What is the InChIKey of 1-(2,6-dimethylpiperidin-1-yl)-2-(1-ethylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)ethanone?
The InChIKey is IKXRTENKRTYIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5OS/c1-4-26-19-21-20-18-22(15-10-5-6-11-16(15)24(18)19)12-17(25)23-13(2)8-7-9-14(23)3/h5-6,10-11,13-14H,4,7-9,12H2,1-3H3.
What are the key properties of 1-(2,6-dimethylpiperidin-1-yl)-2-(1-ethylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)ethanone?
1-(2,6-dimethylpiperidin-1-yl)-2-(1-ethylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)ethanone has a molecular weight of 371.51 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylpiperidin-1-yl)-2-(1-ethylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)ethanone is sourced from PubChem (CID 4582644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).