2-(2-cyclohexylsulfanylbenzimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone

C21H29N3O3S — CID 134700141

IUPAC2-(2-cyclohexylsulfanylbenzimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(Cn1c(SC2CCCCC2)nc2ccccc21)N1CC[C@H](CO)[C@H](O)C1
InChIInChI=1S/C21H29N3O3S/c25-14-15-10-11-23(12-19(15)26)20(27)13-24-18-9-5-4-8-17(18)22-21(24)28-16-6-2-1-3-7-16/h4-5,8-9,15-16,19,25-26H,1-3,6-7,10-14H2/t15-,19-/m1/s1
InChIKeyQZYDEVODXVPGAH-DNVCBOLYSA-N
MW403.55 g/mol
LogP2.66
Rot. Bonds5

About 2-(2-cyclohexylsulfanylbenzimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone

2-(2-cyclohexylsulfanylbenzimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 134700141) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-(2-cyclohexylsulfanylbenzimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-cyclohexylsulfanylbenzimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID134700141
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name2-(2-cyclohexylsulfanylbenzimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(Cn1c(SC2CCCCC2)nc2ccccc21)N1CC[C@H](CO)[C@H](O)C1
InChIInChI=1S/C21H29N3O3S/c25-14-15-10-11-23(12-19(15)26)20(27)13-24-18-9-5-4-8-17(18)22-21(24)28-16-6-2-1-3-7-16/h4-5,8-9,15-16,19,25-26H,1-3,6-7,10-14H2/t15-,19-/m1/s1
InChIKeyQZYDEVODXVPGAH-DNVCBOLYSA-N
XLogP2.66
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-cyclohexylsulfanylbenzimidazol-1-yl)ethanol
CID 720880
2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 3224716
1-(azepan-1-yl)-2-(2-cyclohexylbenzimidazol-1-yl)ethanone
CID 16996658
2-(2-cyclohexylbenzimidazol-1-yl)-1-piperidin-1-ylethanone
CID 16996660
ethyl (3S)-1-[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylate
CID 51565761
methyl 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetate
CID 4085274
(3R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylic acid
CID 99633817
2-[2-(methoxymethyl)benzimidazol-1-yl]-1-[(3R)-3-phenylpyrrolidin-1-yl]ethanone
CID 92625830
1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 124974580
1-[(3R)-3-methylpiperidin-1-yl]-2-(2-methylsulfonylbenzimidazol-1-yl)ethanone
CID 26550314
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 110259340
N-cyclopropyl-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
CID 3229854

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexylsulfanylbenzimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-cyclohexylsulfanylbenzimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone (CID 134700141) is 2-(2-cyclohexylsulfanylbenzimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-cyclohexylsulfanylbenzimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-cyclohexylsulfanylbenzimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone is O=C(Cn1c(SC2CCCCC2)nc2ccccc21)N1CC[C@H](CO)[C@H](O)C1.
What is the InChIKey of 2-(2-cyclohexylsulfanylbenzimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is QZYDEVODXVPGAH-DNVCBOLYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c25-14-15-10-11-23(12-19(15)26)20(27)13-24-18-9-5-4-8-17(18)22-21(24)28-16-6-2-1-3-7-16/h4-5,8-9,15-16,19,25-26H,1-3,6-7,10-14H2/t15-,19-/m1/s1.
What are the key properties of 2-(2-cyclohexylsulfanylbenzimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone?
2-(2-cyclohexylsulfanylbenzimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 403.55 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexylsulfanylbenzimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 134700141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).