1-[(3R)-3-methylpiperidin-1-yl]-2-(2-methylsulfonylbenzimidazol-1-yl)ethanone

C16H21N3O3S — CID 26550314

IUPAC1-[(3R)-3-methylpiperidin-1-yl]-2-(2-methylsulfonylbenzimidazol-1-yl)ethanone
SMILESC[C@@H]1CCCN(C(=O)Cn2c(S(C)(=O)=O)nc3ccccc32)C1
InChIInChI=1S/C16H21N3O3S/c1-12-6-5-9-18(10-12)15(20)11-19-14-8-4-3-7-13(14)17-16(19)23(2,21)22/h3-4,7-8,12H,5-6,9-11H2,1-2H3/t12-/m1/s1
InChIKeyJEABLJMLZAIEFT-GFCCVEGCSA-N
MW335.43 g/mol
LogP1.70
Rot. Bonds3

About 1-[(3R)-3-methylpiperidin-1-yl]-2-(2-methylsulfonylbenzimidazol-1-yl)ethanone

1-[(3R)-3-methylpiperidin-1-yl]-2-(2-methylsulfonylbenzimidazol-1-yl)ethanone (PubChem CID 26550314) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-[(3R)-3-methylpiperidin-1-yl]-2-(2-methylsulfonylbenzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-methylpiperidin-1-yl]-2-(2-methylsulfonylbenzimidazol-1-yl)ethanone
PubChem CID26550314
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name1-[(3R)-3-methylpiperidin-1-yl]-2-(2-methylsulfonylbenzimidazol-1-yl)ethanone
SMILESC[C@@H]1CCCN(C(=O)Cn2c(S(C)(=O)=O)nc3ccccc32)C1
InChIInChI=1S/C16H21N3O3S/c1-12-6-5-9-18(10-12)15(20)11-19-14-8-4-3-7-13(14)17-16(19)23(2,21)22/h3-4,7-8,12H,5-6,9-11H2,1-2H3/t12-/m1/s1
InChIKeyJEABLJMLZAIEFT-GFCCVEGCSA-N
XLogP1.70
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(methylamino)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone;dihydrochloride
CID 119492684
N-cyclopropyl-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
CID 3229854
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 17413749
2-indol-1-yl-1-(3-methylpiperidin-1-yl)ethanone
CID 110702436
2-(2-cyclopropylbenzimidazol-1-yl)-1-[(3R)-3-ethoxypiperidin-1-yl]ethanone
CID 95283403
2-methylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 154760702
2-(benzotriazol-1-yloxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 13101377
2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 1470375
4-(2-methylsulfonylbenzimidazol-1-yl)butan-2-one
CID 30906910
2-[2-[(2S)-1-acetylpyrrolidin-2-yl]benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 26864495
1-[(4-chlorophenyl)methyl]-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]quinoxaline-2,3-dione
CID 92867317
(3R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylic acid
CID 99633817

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-methylpiperidin-1-yl]-2-(2-methylsulfonylbenzimidazol-1-yl)ethanone?
The IUPAC name of 1-[(3R)-3-methylpiperidin-1-yl]-2-(2-methylsulfonylbenzimidazol-1-yl)ethanone (CID 26550314) is 1-[(3R)-3-methylpiperidin-1-yl]-2-(2-methylsulfonylbenzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3R)-3-methylpiperidin-1-yl]-2-(2-methylsulfonylbenzimidazol-1-yl)ethanone?
The canonical SMILES for 1-[(3R)-3-methylpiperidin-1-yl]-2-(2-methylsulfonylbenzimidazol-1-yl)ethanone is C[C@@H]1CCCN(C(=O)Cn2c(S(C)(=O)=O)nc3ccccc32)C1.
What is the InChIKey of 1-[(3R)-3-methylpiperidin-1-yl]-2-(2-methylsulfonylbenzimidazol-1-yl)ethanone?
The InChIKey is JEABLJMLZAIEFT-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-12-6-5-9-18(10-12)15(20)11-19-14-8-4-3-7-13(14)17-16(19)23(2,21)22/h3-4,7-8,12H,5-6,9-11H2,1-2H3/t12-/m1/s1.
What are the key properties of 1-[(3R)-3-methylpiperidin-1-yl]-2-(2-methylsulfonylbenzimidazol-1-yl)ethanone?
1-[(3R)-3-methylpiperidin-1-yl]-2-(2-methylsulfonylbenzimidazol-1-yl)ethanone has a molecular weight of 335.43 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-methylpiperidin-1-yl]-2-(2-methylsulfonylbenzimidazol-1-yl)ethanone is sourced from PubChem (CID 26550314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).