[2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cyclohexylsulfanylimidazol-4-yl] hydrogen carbonate

C22H27ClN2O5S — CID 70111719

IUPAC[2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cyclohexylsulfanylimidazol-4-yl] hydrogen carbonate
SMILESCCCCc1nc(SC2CCCCC2)c(OC(=O)O)n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C22H27ClN2O5S/c1-2-3-9-19-24-20(31-15-7-5-4-6-8-15)21(30-22(26)27)25(19)12-14-10-17-18(11-16(14)23)29-13-28-17/h10-11,15H,2-9,12-13H2,1H3,(H,26,27)
InChIKeyAUSAXGIUNGNCCX-UHFFFAOYSA-N
MW466.99 g/mol
LogP6.14
Rot. Bonds8

About [2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cyclohexylsulfanylimidazol-4-yl] hydrogen carbonate

[2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cyclohexylsulfanylimidazol-4-yl] hydrogen carbonate (PubChem CID 70111719) has the molecular formula C22H27ClN2O5S and a molecular weight of 466.99 g/mol. Its IUPAC name is [2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cyclohexylsulfanylimidazol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cyclohexylsulfanylimidazol-4-yl] hydrogen carbonate
PubChem CID70111719
Molecular FormulaC22H27ClN2O5S
Molecular Weight466.99 g/mol
Exact Mass466.13
IUPAC Name[2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cyclohexylsulfanylimidazol-4-yl] hydrogen carbonate
SMILESCCCCc1nc(SC2CCCCC2)c(OC(=O)O)n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C22H27ClN2O5S/c1-2-3-9-19-24-20(31-15-7-5-4-6-8-15)21(30-22(26)27)25(19)12-14-10-17-18(11-16(14)23)29-13-28-17/h10-11,15H,2-9,12-13H2,1H3,(H,26,27)
InChIKeyAUSAXGIUNGNCCX-UHFFFAOYSA-N
XLogP6.14
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.99
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cyclohexylsulfanylimidazol-4-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cyclohexylsulfanylimidazol-4-yl] hydrogen carbonate?
The IUPAC name of [2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cyclohexylsulfanylimidazol-4-yl] hydrogen carbonate (CID 70111719) is [2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cyclohexylsulfanylimidazol-4-yl] hydrogen carbonate.
What is the SMILES notation for [2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cyclohexylsulfanylimidazol-4-yl] hydrogen carbonate?
The canonical SMILES for [2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cyclohexylsulfanylimidazol-4-yl] hydrogen carbonate is CCCCc1nc(SC2CCCCC2)c(OC(=O)O)n1Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of [2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cyclohexylsulfanylimidazol-4-yl] hydrogen carbonate?
The InChIKey is AUSAXGIUNGNCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O5S/c1-2-3-9-19-24-20(31-15-7-5-4-6-8-15)21(30-22(26)27)25(19)12-14-10-17-18(11-16(14)23)29-13-28-17/h10-11,15H,2-9,12-13H2,1H3,(H,26,27).
What are the key properties of [2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cyclohexylsulfanylimidazol-4-yl] hydrogen carbonate?
[2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cyclohexylsulfanylimidazol-4-yl] hydrogen carbonate has a molecular weight of 466.99 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cyclohexylsulfanylimidazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 70111719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).