2-[1-(cyclohexylmethyl)-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(4-methylphenyl)ethanone

C20H26N2O2S — CID 42795562

IUPAC2-[1-(cyclohexylmethyl)-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2ncc(CO)n2CC2CCCCC2)cc1
InChIInChI=1S/C20H26N2O2S/c1-15-7-9-17(10-8-15)19(24)14-25-20-21-11-18(13-23)22(20)12-16-5-3-2-4-6-16/h7-11,16,23H,2-6,12-14H2,1H3
InChIKeyWYKLXMHTAQHSKG-UHFFFAOYSA-N
MW358.51 g/mol
LogP4.24
Rot. Bonds7

About 2-[1-(cyclohexylmethyl)-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(4-methylphenyl)ethanone

2-[1-(cyclohexylmethyl)-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(4-methylphenyl)ethanone (PubChem CID 42795562) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 2-[1-(cyclohexylmethyl)-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[1-(cyclohexylmethyl)-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(4-methylphenyl)ethanone
PubChem CID42795562
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name2-[1-(cyclohexylmethyl)-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2ncc(CO)n2CC2CCCCC2)cc1
InChIInChI=1S/C20H26N2O2S/c1-15-7-9-17(10-8-15)19(24)14-25-20-21-11-18(13-23)22(20)12-16-5-3-2-4-6-16/h7-11,16,23H,2-6,12-14H2,1H3
InChIKeyWYKLXMHTAQHSKG-UHFFFAOYSA-N
XLogP4.24
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(hydroxymethyl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 7115918
methyl 4-[[5-(hydroxymethyl)-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]benzoate
CID 7115302
N-cyclopentyl-2-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 18571099
ethyl 4-[2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetyl]piperazine-1-carboxylate
CID 18589604
2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 135573892
N-(cyclohexylmethyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide
CID 111536922
2-[3-(cyclopentylmethyl)-6-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79279614
2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 41342347
1-(2,3-dihydro-1H-inden-5-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
CID 111536909
2-[5-tert-butyl-1-(cyclobutylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337722
2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-cyclopentylacetamide
CID 22576257
N-cyclohexyl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide
CID 66151889

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclohexylmethyl)-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[1-(cyclohexylmethyl)-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(4-methylphenyl)ethanone (CID 42795562) is 2-[1-(cyclohexylmethyl)-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[1-(cyclohexylmethyl)-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[1-(cyclohexylmethyl)-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)CSc2ncc(CO)n2CC2CCCCC2)cc1.
What is the InChIKey of 2-[1-(cyclohexylmethyl)-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(4-methylphenyl)ethanone?
The InChIKey is WYKLXMHTAQHSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-15-7-9-17(10-8-15)19(24)14-25-20-21-11-18(13-23)22(20)12-16-5-3-2-4-6-16/h7-11,16,23H,2-6,12-14H2,1H3.
What are the key properties of 2-[1-(cyclohexylmethyl)-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(4-methylphenyl)ethanone?
2-[1-(cyclohexylmethyl)-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(4-methylphenyl)ethanone has a molecular weight of 358.51 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclohexylmethyl)-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 42795562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).