1-(1,3-benzodioxol-5-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanone

C20H24N2O3S — CID 17444026

IUPAC1-(1,3-benzodioxol-5-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanone
SMILESCc1nc(SCC(=O)c2ccc3c(c2)OCO3)n(C2CCCCC2)c1C
InChIInChI=1S/C20H24N2O3S/c1-13-14(2)22(16-6-4-3-5-7-16)20(21-13)26-11-17(23)15-8-9-18-19(10-15)25-12-24-18/h8-10,16H,3-7,11-12H2,1-2H3
InChIKeyZCOZICTWZLFCDP-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.71
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanone

1-(1,3-benzodioxol-5-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanone (PubChem CID 17444026) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanone
PubChem CID17444026
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanone
SMILESCc1nc(SCC(=O)c2ccc3c(c2)OCO3)n(C2CCCCC2)c1C
InChIInChI=1S/C20H24N2O3S/c1-13-14(2)22(16-6-4-3-5-7-16)20(21-13)26-11-17(23)15-8-9-18-19(10-15)25-12-24-18/h8-10,16H,3-7,11-12H2,1-2H3
InChIKeyZCOZICTWZLFCDP-UHFFFAOYSA-N
XLogP4.71
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetamide
CID 7492194
2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone
CID 24661572
(2S)-N-(1,3-benzodioxol-5-yl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 40672630
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 7492482
1-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8917174
1-(1,3-benzodioxol-5-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2612914
2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 24574004
methyl 4-[(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylmethyl]benzoate
CID 7492126
1-cyclohexyl-4,5-dimethyl-2-(2-methylprop-2-enylsulfanyl)imidazole
CID 47111020
1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17446540
4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide
CID 7492618
1-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17412072

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanone (CID 17444026) is 1-(1,3-benzodioxol-5-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanone is Cc1nc(SCC(=O)c2ccc3c(c2)OCO3)n(C2CCCCC2)c1C.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanone?
The InChIKey is ZCOZICTWZLFCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-13-14(2)22(16-6-4-3-5-7-16)20(21-13)26-11-17(23)15-8-9-18-19(10-15)25-12-24-18/h8-10,16H,3-7,11-12H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanone?
1-(1,3-benzodioxol-5-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanone has a molecular weight of 372.49 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 17444026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).