2-(1H-benzimidazol-2-yl)-1-[3-(methylsulfonylmethyl)piperidin-1-yl]ethanone

C16H21N3O3S — CID 121499720

IUPAC2-(1H-benzimidazol-2-yl)-1-[3-(methylsulfonylmethyl)piperidin-1-yl]ethanone
SMILESCS(=O)(=O)CC1CCCN(C(=O)Cc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C16H21N3O3S/c1-23(21,22)11-12-5-4-8-19(10-12)16(20)9-15-17-13-6-2-3-7-14(13)18-15/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,17,18)
InChIKeyFKQONORRMRQSGZ-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.39
Rot. Bonds4

About 2-(1H-benzimidazol-2-yl)-1-[3-(methylsulfonylmethyl)piperidin-1-yl]ethanone

2-(1H-benzimidazol-2-yl)-1-[3-(methylsulfonylmethyl)piperidin-1-yl]ethanone (PubChem CID 121499720) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-1-[3-(methylsulfonylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-1-[3-(methylsulfonylmethyl)piperidin-1-yl]ethanone
PubChem CID121499720
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name2-(1H-benzimidazol-2-yl)-1-[3-(methylsulfonylmethyl)piperidin-1-yl]ethanone
SMILESCS(=O)(=O)CC1CCCN(C(=O)Cc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C16H21N3O3S/c1-23(21,22)11-12-5-4-8-19(10-12)16(20)9-15-17-13-6-2-3-7-14(13)18-15/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,17,18)
InChIKeyFKQONORRMRQSGZ-UHFFFAOYSA-N
XLogP1.39
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-benzimidazol-2-yl)-1-[(4S)-4-methylazepan-1-yl]ethanone
CID 126432563
2-(1H-benzimidazol-2-yl)-1-[(4R)-4-(dimethylamino)azepan-1-yl]ethanone
CID 126439280
1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 95872428
5-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 70787291
1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 96581228
1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
CID 72847798
1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
CID 70775945
1-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 97128087
1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 97123728
1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 70741520
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(oxan-4-yl)methanone
CID 96580580
1-[3-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]phenyl]ethanone
CID 97126619

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-1-[3-(methylsulfonylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-1-[3-(methylsulfonylmethyl)piperidin-1-yl]ethanone (CID 121499720) is 2-(1H-benzimidazol-2-yl)-1-[3-(methylsulfonylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-1-[3-(methylsulfonylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-1-[3-(methylsulfonylmethyl)piperidin-1-yl]ethanone is CS(=O)(=O)CC1CCCN(C(=O)Cc2nc3ccccc3[nH]2)C1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-1-[3-(methylsulfonylmethyl)piperidin-1-yl]ethanone?
The InChIKey is FKQONORRMRQSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-23(21,22)11-12-5-4-8-19(10-12)16(20)9-15-17-13-6-2-3-7-14(13)18-15/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,17,18).
What are the key properties of 2-(1H-benzimidazol-2-yl)-1-[3-(methylsulfonylmethyl)piperidin-1-yl]ethanone?
2-(1H-benzimidazol-2-yl)-1-[3-(methylsulfonylmethyl)piperidin-1-yl]ethanone has a molecular weight of 335.43 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-1-[3-(methylsulfonylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 121499720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).