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

C25H27FN6O2S — CID 3227125

IUPAC2-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCC1CCCC(C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)Nc3ccccc3F)nnc12
InChIInChI=1S/C25H27FN6O2S/c1-16-8-7-9-17(2)31(16)23(34)14-30-20-12-5-6-13-21(20)32-24(30)28-29-25(32)35-15-22(33)27-19-11-4-3-10-18(19)26/h3-6,10-13,16-17H,7-9,14-15H2,1-2H3,(H,27,33)
InChIKeyBPPDONYENCNCQB-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.34
Rot. Bonds6

About 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

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 (PubChem CID 3227125) has the molecular formula C25H27FN6O2S and a molecular weight of 494.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
PubChem CID3227125
Molecular FormulaC25H27FN6O2S
Molecular Weight494.60 g/mol
Exact Mass494.19
IUPAC Name2-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCC1CCCC(C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)Nc3ccccc3F)nnc12
InChIInChI=1S/C25H27FN6O2S/c1-16-8-7-9-17(2)31(16)23(34)14-30-20-12-5-6-13-21(20)32-24(30)28-29-25(32)35-15-22(33)27-19-11-4-3-10-18(19)26/h3-6,10-13,16-17H,7-9,14-15H2,1-2H3,(H,27,33)
InChIKeyBPPDONYENCNCQB-UHFFFAOYSA-N
XLogP4.34
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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-(2,6-dimethylpiperidin-1-yl)-2-(1-ethylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)ethanone
CID 4582644
N-(2-methylphenyl)-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
CID 1429182
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-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-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide
CID 1429279
2-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 1440636
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
N-cyclohexyl-2-[1-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide
CID 1429293
3-[1-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide
CID 50837105
N-(2,6-difluorophenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493442

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCCC(C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)Nc3ccccc3F)nnc12.
What is the InChIKey of 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?
The InChIKey is BPPDONYENCNCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2S/c1-16-8-7-9-17(2)31(16)23(34)14-30-20-12-5-6-13-21(20)32-24(30)28-29-25(32)35-15-22(33)27-19-11-4-3-10-18(19)26/h3-6,10-13,16-17H,7-9,14-15H2,1-2H3,(H,27,33).
What are the key properties of 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?
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 has a molecular weight of 494.60 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3227125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).