1-[3-(methylamino)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone;dihydrochloride

C17H26Cl2N4O3S — CID 119492684

IUPAC1-[3-(methylamino)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone;dihydrochloride
SMILESCNC1CCCN(C(=O)Cn2c(CS(C)(=O)=O)nc3ccccc32)C1.Cl.Cl
InChIInChI=1S/C17H24N4O3S.2ClH/c1-18-13-6-5-9-20(10-13)17(22)11-21-15-8-4-3-7-14(15)19-16(21)12-25(2,23)24;;/h3-4,7-8,13,18H,5-6,9-12H2,1-2H3;2*1H
InChIKeyZDIZLNAQBYWRGL-UHFFFAOYSA-N
MW437.39 g/mol
LogP1.63
Rot. Bonds5

About 1-[3-(methylamino)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone;dihydrochloride

1-[3-(methylamino)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone;dihydrochloride (PubChem CID 119492684) has the molecular formula C17H26Cl2N4O3S and a molecular weight of 437.39 g/mol. Its IUPAC name is 1-[3-(methylamino)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[3-(methylamino)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone;dihydrochloride
PubChem CID119492684
Molecular FormulaC17H26Cl2N4O3S
Molecular Weight437.39 g/mol
Exact Mass436.11
IUPAC Name1-[3-(methylamino)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone;dihydrochloride
SMILESCNC1CCCN(C(=O)Cn2c(CS(C)(=O)=O)nc3ccccc32)C1.Cl.Cl
InChIInChI=1S/C17H24N4O3S.2ClH/c1-18-13-6-5-9-20(10-13)17(22)11-21-15-8-4-3-7-14(15)19-16(21)12-25(2,23)24;;/h3-4,7-8,13,18H,5-6,9-12H2,1-2H3;2*1H
InChIKeyZDIZLNAQBYWRGL-UHFFFAOYSA-N
XLogP1.63
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclooctyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 34366434
(2S)-1-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 119365503
10-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]acridin-9-one
CID 119489974
1-[(3R)-3-methylpiperidin-1-yl]-2-(2-methylsulfonylbenzimidazol-1-yl)ethanone
CID 26550314
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone
CID 51250220
N-(2-amino-1-cyclohexylethyl)-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 119591544
2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 25356200
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone
CID 112836711
(3R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylic acid
CID 99633817
2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 30889458
N-[1-(aminomethyl)cyclopentyl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 119567768
N-[[(1S,2R)-2-methylcyclopropyl]methyl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 39601951

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone;dihydrochloride?
The IUPAC name of 1-[3-(methylamino)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone;dihydrochloride (CID 119492684) is 1-[3-(methylamino)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[3-(methylamino)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-[3-(methylamino)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone;dihydrochloride is CNC1CCCN(C(=O)Cn2c(CS(C)(=O)=O)nc3ccccc32)C1.Cl.Cl.
What is the InChIKey of 1-[3-(methylamino)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone;dihydrochloride?
The InChIKey is ZDIZLNAQBYWRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S.2ClH/c1-18-13-6-5-9-20(10-13)17(22)11-21-15-8-4-3-7-14(15)19-16(21)12-25(2,23)24;;/h3-4,7-8,13,18H,5-6,9-12H2,1-2H3;2*1H.
What are the key properties of 1-[3-(methylamino)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone;dihydrochloride?
1-[3-(methylamino)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone;dihydrochloride has a molecular weight of 437.39 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119492684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).