1-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-4-methylsulfonylphenyl]ethanone

C23H27N3O3S — CID 133463109

IUPAC1-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-4-methylsulfonylphenyl]ethanone
SMILESCCc1nc2ccccc2n1C1CCN(c2cc(C(C)=O)ccc2S(C)(=O)=O)CC1
InChIInChI=1S/C23H27N3O3S/c1-4-23-24-19-7-5-6-8-20(19)26(23)18-11-13-25(14-12-18)21-15-17(16(2)27)9-10-22(21)30(3,28)29/h5-10,15,18H,4,11-14H2,1-3H3
InChIKeyXWGOEPITNQSJJK-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.05
Rot. Bonds5

About 1-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-4-methylsulfonylphenyl]ethanone

1-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-4-methylsulfonylphenyl]ethanone (PubChem CID 133463109) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-4-methylsulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-4-methylsulfonylphenyl]ethanone
PubChem CID133463109
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name1-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-4-methylsulfonylphenyl]ethanone
SMILESCCc1nc2ccccc2n1C1CCN(c2cc(C(C)=O)ccc2S(C)(=O)=O)CC1
InChIInChI=1S/C23H27N3O3S/c1-4-23-24-19-7-5-6-8-20(19)26(23)18-11-13-25(14-12-18)21-15-17(16(2)27)9-10-22(21)30(3,28)29/h5-10,15,18H,4,11-14H2,1-3H3
InChIKeyXWGOEPITNQSJJK-UHFFFAOYSA-N
XLogP4.05
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-3-fluoro-N-methylbenzenesulfonamide
CID 133445357
4-bromo-5-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-2-methylpyridazin-3-one
CID 133445384
N-ethyl-6-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]pyridine-3-carboxamide
CID 133445496
1-(4-acetylpiperazin-1-yl)-2-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]ethanone
CID 136520142
2-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]quinoline
CID 133445520
1-[1-[4-(difluoromethylsulfonyl)phenyl]piperidin-4-yl]-2-ethylbenzimidazole
CID 133445355
(2S)-2-amino-1-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]propan-1-one
CID 129393280
2-ethyl-1-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]benzimidazole
CID 127733592
(2R)-2-amino-1-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]propan-1-one;hydrochloride
CID 120873998
[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120641164
2-ethyl-1-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzimidazole
CID 133445454
2-ethyl-3-(4-methylcyclohexyl)benzimidazole-5-carboxylic acid
CID 82769955

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-4-methylsulfonylphenyl]ethanone?
The IUPAC name of 1-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-4-methylsulfonylphenyl]ethanone (CID 133463109) is 1-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-4-methylsulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-4-methylsulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-4-methylsulfonylphenyl]ethanone is CCc1nc2ccccc2n1C1CCN(c2cc(C(C)=O)ccc2S(C)(=O)=O)CC1.
What is the InChIKey of 1-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-4-methylsulfonylphenyl]ethanone?
The InChIKey is XWGOEPITNQSJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-4-23-24-19-7-5-6-8-20(19)26(23)18-11-13-25(14-12-18)21-15-17(16(2)27)9-10-22(21)30(3,28)29/h5-10,15,18H,4,11-14H2,1-3H3.
What are the key properties of 1-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-4-methylsulfonylphenyl]ethanone?
1-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-4-methylsulfonylphenyl]ethanone has a molecular weight of 425.55 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-4-methylsulfonylphenyl]ethanone is sourced from PubChem (CID 133463109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).